GENERAL INFO

Title: 000123338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -475.489026050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 -0.9183 -0.0002 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9731 -55.0616 -59.1048 17.2119 0.0032 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -475.489017180 Eh
Zero-point correction 0.126934 Eh
Thermal correction to Energy 0.135774 Eh
Thermal correction to Enthalpy 0.136718 Eh
Thermal correction to Gibbs Free Energy 0.092672 Eh
Sum of electronic and zero-point Energies -475.362083 Eh
Sum of electronic and thermal Energies -475.353243 Eh
Sum of electronic and thermal Enthalpies -475.352299 Eh
Sum of electronic and thermal Free Energies -475.396345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3554 0.9272 -0.0002 0.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1558 -55.8071 -59.1044 17.5408 -0.0032 -0.0002

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