GENERAL INFO

Title: 000097998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62233
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: -405.152131366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6614 0.6471 -0.3432 1.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4931 -54.6646 -55.3533 -1.2065 5.5969 -0.1823

JOB |

Energies

Energy Value Units
SCF Done: -405.152116429 Eh
Zero-point correction 0.214312 Eh
Thermal correction to Energy 0.224112 Eh
Thermal correction to Enthalpy 0.225057 Eh
Thermal correction to Gibbs Free Energy 0.179930 Eh
Sum of electronic and zero-point Energies -404.937804 Eh
Sum of electronic and thermal Energies -404.928004 Eh
Sum of electronic and thermal Enthalpies -404.927060 Eh
Sum of electronic and thermal Free Energies -404.972187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6488 -0.6564 -0.3843 1.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1441 -54.7026 -55.6392 -1.2952 -5.8020 0.1176

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