GENERAL INFO

Title: 000038445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3
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: -665.986129511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7688 5.2737 0.3148 7.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7794 -85.6281 -79.4748 1.8966 0.3053 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -665.986138698 Eh
Zero-point correction 0.172679 Eh
Thermal correction to Energy 0.184052 Eh
Thermal correction to Enthalpy 0.184996 Eh
Thermal correction to Gibbs Free Energy 0.134516 Eh
Sum of electronic and zero-point Energies -665.813460 Eh
Sum of electronic and thermal Energies -665.802087 Eh
Sum of electronic and thermal Enthalpies -665.801143 Eh
Sum of electronic and thermal Free Energies -665.851622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8317 -5.2044 -0.3111 7.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9692 -85.6160 -79.4678 -1.8774 -0.2594 0.1097

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