GENERAL INFO

Title: 000093631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65015
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: -513.619242578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3906 -2.9696 -0.0007 7.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6501 -57.4606 -65.9700 -12.8879 0.0066 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -513.619236167 Eh
Zero-point correction 0.135332 Eh
Thermal correction to Energy 0.144189 Eh
Thermal correction to Enthalpy 0.145133 Eh
Thermal correction to Gibbs Free Energy 0.101724 Eh
Sum of electronic and zero-point Energies -513.483904 Eh
Sum of electronic and thermal Energies -513.475047 Eh
Sum of electronic and thermal Enthalpies -513.474103 Eh
Sum of electronic and thermal Free Energies -513.517512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2511 3.2530 0.0007 7.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6899 -58.5504 -65.9699 12.9197 -0.0057 -0.0005

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