GENERAL INFO

Title: 000085318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54345
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: -475.548789040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 1.1593 0.3032 1.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2045 -59.5933 -60.6482 -0.2017 1.8433 2.6744

JOB |

Energies

Energy Value Units
SCF Done: -475.548776802 Eh
Zero-point correction 0.127886 Eh
Thermal correction to Energy 0.136659 Eh
Thermal correction to Enthalpy 0.137604 Eh
Thermal correction to Gibbs Free Energy 0.091539 Eh
Sum of electronic and zero-point Energies -475.420891 Eh
Sum of electronic and thermal Energies -475.412117 Eh
Sum of electronic and thermal Enthalpies -475.411173 Eh
Sum of electronic and thermal Free Energies -475.457237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4175 0.9295 0.8187 1.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2434 -61.8531 -58.5128 -2.4146 0.9584 1.8396

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