GENERAL INFO

Title: 000075912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.184904646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9482 4.2535 -0.0058 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7501 -66.8661 -56.7204 -5.2764 0.0106 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -405.184865018 Eh
Zero-point correction 0.211072 Eh
Thermal correction to Energy 0.222620 Eh
Thermal correction to Enthalpy 0.223564 Eh
Thermal correction to Gibbs Free Energy 0.174395 Eh
Sum of electronic and zero-point Energies -404.973793 Eh
Sum of electronic and thermal Energies -404.962245 Eh
Sum of electronic and thermal Enthalpies -404.961301 Eh
Sum of electronic and thermal Free Energies -405.010470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7532 -4.3375 0.0000 4.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3516 -67.9935 -56.7205 -4.8609 -0.0001 0.0003

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