GENERAL INFO

Title: 000068514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43435
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: -513.499696705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9865 2.0070 -0.2685 5.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5869 -57.8961 -66.6947 -4.0821 0.4227 -0.2697

JOB |

Energies

Energy Value Units
SCF Done: -513.499694879 Eh
Zero-point correction 0.132552 Eh
Thermal correction to Energy 0.141949 Eh
Thermal correction to Enthalpy 0.142893 Eh
Thermal correction to Gibbs Free Energy 0.097151 Eh
Sum of electronic and zero-point Energies -513.367143 Eh
Sum of electronic and thermal Energies -513.357746 Eh
Sum of electronic and thermal Enthalpies -513.356802 Eh
Sum of electronic and thermal Free Energies -513.402544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9760 2.0507 -0.0039 5.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2888 -57.8565 -66.6893 -4.0237 0.0198 0.0372

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