GENERAL INFO

Title: 000229163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO2
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: -475.553510402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 -1.6495 -0.0705 1.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5179 -58.0530 -59.1932 11.9422 0.3993 -0.1133

JOB |

Energies

Energy Value Units
SCF Done: -475.553525228 Eh
Zero-point correction 0.127718 Eh
Thermal correction to Energy 0.136538 Eh
Thermal correction to Enthalpy 0.137482 Eh
Thermal correction to Gibbs Free Energy 0.093499 Eh
Sum of electronic and zero-point Energies -475.425808 Eh
Sum of electronic and thermal Energies -475.416987 Eh
Sum of electronic and thermal Enthalpies -475.416043 Eh
Sum of electronic and thermal Free Energies -475.460027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 1.6557 -0.0001 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6919 -60.0032 -59.1840 -11.6813 -0.0066 0.0010

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