GENERAL INFO

Title: 000002972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2208
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: -476.717579725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4604 -0.9639 -0.1421 9.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2248 -47.0514 -60.8825 0.0020 -0.0197 0.7785

JOB |

Energies

Energy Value Units
SCF Done: -476.717580471 Eh
Zero-point correction 0.149207 Eh
Thermal correction to Energy 0.159320 Eh
Thermal correction to Enthalpy 0.160264 Eh
Thermal correction to Gibbs Free Energy 0.113849 Eh
Sum of electronic and zero-point Energies -476.568373 Eh
Sum of electronic and thermal Energies -476.558260 Eh
Sum of electronic and thermal Enthalpies -476.557316 Eh
Sum of electronic and thermal Free Energies -476.603732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4499 1.0460 0.2306 9.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8404 -47.1612 -60.9193 -0.8852 -0.2760 0.4448

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