GENERAL INFO

Title: 000078377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -858.623262419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7847 -0.9250 -0.1742 9.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3526 -98.8216 -115.6206 15.6459 0.9967 1.1701

JOB |

Energies

Energy Value Units
SCF Done: -858.623258629 Eh
Zero-point correction 0.243886 Eh
Thermal correction to Energy 0.260657 Eh
Thermal correction to Enthalpy 0.261601 Eh
Thermal correction to Gibbs Free Energy 0.197170 Eh
Sum of electronic and zero-point Energies -858.379373 Eh
Sum of electronic and thermal Energies -858.362601 Eh
Sum of electronic and thermal Enthalpies -858.361657 Eh
Sum of electronic and thermal Free Energies -858.426088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7900 -0.8848 0.0024 9.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8732 -98.9292 -115.7052 -15.6792 0.1513 -0.0037

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