GENERAL INFO

Title: 000144885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79725
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: -475.533163236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5844 4.4539 0.0022 7.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2764 -56.8127 -59.0072 9.9470 0.0187 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -475.533180353 Eh
Zero-point correction 0.126936 Eh
Thermal correction to Energy 0.136164 Eh
Thermal correction to Enthalpy 0.137109 Eh
Thermal correction to Gibbs Free Energy 0.091255 Eh
Sum of electronic and zero-point Energies -475.406244 Eh
Sum of electronic and thermal Energies -475.397016 Eh
Sum of electronic and thermal Enthalpies -475.396072 Eh
Sum of electronic and thermal Free Energies -475.441925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2330 4.9340 -0.0022 7.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3428 -57.8201 -59.0079 -9.7869 0.0191 0.0045

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