GENERAL INFO

Title: 000014292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -477.977045194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8213 -0.0002 -0.7824 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7857 -75.8219 -57.7435 -0.0003 -0.0501 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -477.977041681 Eh
Zero-point correction 0.173018 Eh
Thermal correction to Energy 0.182850 Eh
Thermal correction to Enthalpy 0.183795 Eh
Thermal correction to Gibbs Free Energy 0.138509 Eh
Sum of electronic and zero-point Energies -477.804024 Eh
Sum of electronic and thermal Energies -477.794191 Eh
Sum of electronic and thermal Enthalpies -477.793247 Eh
Sum of electronic and thermal Free Energies -477.838532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8342 0.0000 -0.7169 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3726 -75.8219 -57.7215 0.0003 0.1127 -0.0002

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