GENERAL INFO

Title: 000034228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21375
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: -475.545007213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0681 0.1075 -2.1297 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1708 -49.7581 -63.3538 0.0116 -1.7581 0.7060

JOB |

Energies

Energy Value Units
SCF Done: -475.545008830 Eh
Zero-point correction 0.127877 Eh
Thermal correction to Energy 0.135803 Eh
Thermal correction to Enthalpy 0.136747 Eh
Thermal correction to Gibbs Free Energy 0.093634 Eh
Sum of electronic and zero-point Energies -475.417132 Eh
Sum of electronic and thermal Energies -475.409206 Eh
Sum of electronic and thermal Enthalpies -475.408262 Eh
Sum of electronic and thermal Free Energies -475.451375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0799 0.1330 -2.1111 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9686 -49.7758 -63.3183 0.0563 -2.0432 0.8598

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