GENERAL INFO

Title: 000103551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -518.364748655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1769 0.5263 -0.4221 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9609 -65.4988 -72.0781 -0.6642 3.8705 3.0388

JOB |

Energies

Energy Value Units
SCF Done: -518.364745077 Eh
Zero-point correction 0.222407 Eh
Thermal correction to Energy 0.234976 Eh
Thermal correction to Enthalpy 0.235920 Eh
Thermal correction to Gibbs Free Energy 0.180717 Eh
Sum of electronic and zero-point Energies -518.142338 Eh
Sum of electronic and thermal Energies -518.129769 Eh
Sum of electronic and thermal Enthalpies -518.128825 Eh
Sum of electronic and thermal Free Energies -518.184028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1941 0.5312 -0.4082 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7926 -65.6177 -72.1253 -0.5063 3.4576 3.2325

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