GENERAL INFO

Title: 000070129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47352
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: -438.419186375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8779 -1.2532 0.0008 6.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1864 -50.3655 -60.6974 -7.5840 -0.0041 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -438.419173603 Eh
Zero-point correction 0.128640 Eh
Thermal correction to Energy 0.137526 Eh
Thermal correction to Enthalpy 0.138470 Eh
Thermal correction to Gibbs Free Energy 0.094614 Eh
Sum of electronic and zero-point Energies -438.290533 Eh
Sum of electronic and thermal Energies -438.281648 Eh
Sum of electronic and thermal Enthalpies -438.280704 Eh
Sum of electronic and thermal Free Energies -438.324560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9146 -1.0670 0.0008 6.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7039 -50.9217 -60.6973 -7.8535 -0.0044 -0.0003

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