GENERAL INFO

Title: 000003445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.718050275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5787 1.6425 -0.5336 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8371 -52.1052 -58.5747 5.7495 1.8602 0.8114

JOB |

Energies

Energy Value Units
SCF Done: -476.718044037 Eh
Zero-point correction 0.150169 Eh
Thermal correction to Energy 0.159705 Eh
Thermal correction to Enthalpy 0.160649 Eh
Thermal correction to Gibbs Free Energy 0.115374 Eh
Sum of electronic and zero-point Energies -476.567875 Eh
Sum of electronic and thermal Energies -476.558339 Eh
Sum of electronic and thermal Enthalpies -476.557395 Eh
Sum of electronic and thermal Free Energies -476.602670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6176 -1.5742 -0.6169 2.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0646 -52.0335 -58.6557 5.6083 -1.5282 -0.6396

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