GENERAL INFO

Title: 000254141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N
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: -709.392705210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 1.3532 -0.0170 1.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8705 -88.5003 -113.6419 1.1643 0.1987 -0.3846

JOB |

Energies

Energy Value Units
SCF Done: -709.392704428 Eh
Zero-point correction 0.245244 Eh
Thermal correction to Energy 0.259124 Eh
Thermal correction to Enthalpy 0.260068 Eh
Thermal correction to Gibbs Free Energy 0.202952 Eh
Sum of electronic and zero-point Energies -709.147461 Eh
Sum of electronic and thermal Energies -709.133580 Eh
Sum of electronic and thermal Enthalpies -709.132636 Eh
Sum of electronic and thermal Free Energies -709.189752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 1.3536 0.0011 1.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8515 -88.5000 -113.6491 1.1902 0.0042 -0.0033

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