GENERAL INFO

Title: /16 16_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474231
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H10BNO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.326401600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4724 0.9873 -0.0003 10.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2395 -73.5481 -76.1317 -4.7924 0.0030 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -541.326401600 Eh
Zero-point correction 0.182533 Eh
Thermal correction to Energy 0.193081 Eh
Thermal correction to Enthalpy 0.194025 Eh
Thermal correction to Gibbs Free Energy 0.144748 Eh
Sum of electronic and zero-point Energies -541.143869 Eh
Sum of electronic and thermal Energies -541.133321 Eh
Sum of electronic and thermal Enthalpies -541.132377 Eh
Sum of electronic and thermal Free Energies -541.181653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4724 0.9873 -0.0003 10.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2395 -73.5481 -76.1317 -4.7924 0.0030 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -541.913039141 Eh

Energy Value Units
HF -541.9130391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5721 0.8029 -0.0003 10.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3973 -73.7502 -76.3155 -5.1783 0.0032 0.0007

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