GENERAL INFO

Title: 000073899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -517.225877862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4092 -0.8071 0.9845 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9910 -78.8746 -64.1635 8.2356 0.3510 -0.9750

JOB |

Energies

Energy Value Units
SCF Done: -517.225834885 Eh
Zero-point correction 0.200575 Eh
Thermal correction to Energy 0.212262 Eh
Thermal correction to Enthalpy 0.213206 Eh
Thermal correction to Gibbs Free Energy 0.162467 Eh
Sum of electronic and zero-point Energies -517.025260 Eh
Sum of electronic and thermal Energies -517.013573 Eh
Sum of electronic and thermal Enthalpies -517.012629 Eh
Sum of electronic and thermal Free Energies -517.063368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4403 -0.5878 1.0599 2.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1486 -79.2253 -64.2520 7.8530 -0.8353 1.4645

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