GENERAL INFO

Title: 000088372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -480.308545223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4984 -1.5103 0.8471 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1527 -66.8426 -62.5333 -0.7603 -2.0326 -0.3122

JOB |

Energies

Energy Value Units
SCF Done: -480.308507284 Eh
Zero-point correction 0.214692 Eh
Thermal correction to Energy 0.226664 Eh
Thermal correction to Enthalpy 0.227609 Eh
Thermal correction to Gibbs Free Energy 0.175898 Eh
Sum of electronic and zero-point Energies -480.093815 Eh
Sum of electronic and thermal Energies -480.081843 Eh
Sum of electronic and thermal Enthalpies -480.080899 Eh
Sum of electronic and thermal Free Energies -480.132610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4732 1.6232 0.6230 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0676 -66.7072 -62.7715 -0.5602 1.8216 0.9624

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