GENERAL INFO

Title: 000117159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89738
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: -476.726813695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1048 1.4063 0.3739 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7791 -53.8991 -60.1810 -6.2769 -0.3874 -2.1409

JOB |

Energies

Energy Value Units
SCF Done: -476.726809518 Eh
Zero-point correction 0.150037 Eh
Thermal correction to Energy 0.159785 Eh
Thermal correction to Enthalpy 0.160730 Eh
Thermal correction to Gibbs Free Energy 0.115567 Eh
Sum of electronic and zero-point Energies -476.576772 Eh
Sum of electronic and thermal Energies -476.567024 Eh
Sum of electronic and thermal Enthalpies -476.566080 Eh
Sum of electronic and thermal Free Energies -476.611243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8358 -1.9691 -0.6132 4.3551

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0454 -51.7108 -60.8192 5.1089 1.8024 -0.4103

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