GENERAL INFO

Title: 000292510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181064
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: -475.550207007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5875 5.3316 0.0009 5.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1534 -52.7978 -62.0458 -4.9408 -0.0043 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -475.550203114 Eh
Zero-point correction 0.128327 Eh
Thermal correction to Energy 0.137019 Eh
Thermal correction to Enthalpy 0.137964 Eh
Thermal correction to Gibbs Free Energy 0.094550 Eh
Sum of electronic and zero-point Energies -475.421876 Eh
Sum of electronic and thermal Energies -475.413184 Eh
Sum of electronic and thermal Enthalpies -475.412240 Eh
Sum of electronic and thermal Free Energies -475.455653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5046 5.3556 -0.0009 5.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9832 -53.0081 -62.0457 4.9380 -0.0042 0.0043

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