GENERAL INFO

Title: 000072757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 2
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: -513.609941833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9679 -0.7972 0.8620 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8872 -56.5613 -65.9317 -4.3457 -1.2892 1.6283

JOB |

Energies

Energy Value Units
SCF Done: -513.609943793 Eh
Zero-point correction 0.136042 Eh
Thermal correction to Energy 0.144416 Eh
Thermal correction to Enthalpy 0.145360 Eh
Thermal correction to Gibbs Free Energy 0.102627 Eh
Sum of electronic and zero-point Energies -513.473902 Eh
Sum of electronic and thermal Energies -513.465528 Eh
Sum of electronic and thermal Enthalpies -513.464584 Eh
Sum of electronic and thermal Free Energies -513.507316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9713 -0.7785 0.8674 3.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4461 -56.6395 -65.9185 -4.5147 -1.2772 1.6446

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