GENERAL INFO

Title: 000076639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 1
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: -438.442525280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2773 0.0559 2.2310 3.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6892 -51.0271 -59.8111 0.2737 10.0326 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -438.442528755 Eh
Zero-point correction 0.129090 Eh
Thermal correction to Energy 0.136360 Eh
Thermal correction to Enthalpy 0.137304 Eh
Thermal correction to Gibbs Free Energy 0.096114 Eh
Sum of electronic and zero-point Energies -438.313439 Eh
Sum of electronic and thermal Energies -438.306169 Eh
Sum of electronic and thermal Enthalpies -438.305225 Eh
Sum of electronic and thermal Free Energies -438.346414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3776 -0.1018 2.0745 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3566 -51.0307 -58.7785 0.4658 -9.3990 0.1936

Report data Creative Commons License
This HTML file Creative Commons License