GENERAL INFO

Title: 000094747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61557
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: -405.129076939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9006 0.5929 0.2167 1.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7040 -54.6368 -58.0202 -1.8740 -0.2979 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -405.129051204 Eh
Zero-point correction 0.209756 Eh
Thermal correction to Energy 0.221824 Eh
Thermal correction to Enthalpy 0.222769 Eh
Thermal correction to Gibbs Free Energy 0.170260 Eh
Sum of electronic and zero-point Energies -404.919295 Eh
Sum of electronic and thermal Energies -404.907227 Eh
Sum of electronic and thermal Enthalpies -404.906283 Eh
Sum of electronic and thermal Free Energies -404.958791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9104 0.6012 0.1397 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7125 -55.6562 -57.0788 1.7185 0.7479 1.4921

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