GENERAL INFO

Title: 000150946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -476.519982694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4773 -0.2511 -0.0001 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7321 -49.6394 -67.8466 4.7317 -0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -476.519981478 Eh
Zero-point correction 0.136551 Eh
Thermal correction to Energy 0.144827 Eh
Thermal correction to Enthalpy 0.145772 Eh
Thermal correction to Gibbs Free Energy 0.103484 Eh
Sum of electronic and zero-point Energies -476.383431 Eh
Sum of electronic and thermal Energies -476.375154 Eh
Sum of electronic and thermal Enthalpies -476.374210 Eh
Sum of electronic and thermal Free Energies -476.416497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4737 0.2969 0.0001 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4198 -49.7655 -67.8467 -4.9876 0.0001 0.0002

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