GENERAL INFO

Title: 000091896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.014541110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3102 4.5781 -2.1613 5.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9888 -94.9809 -91.5819 -10.5749 7.9927 2.0110

JOB |

Energies

Energy Value Units
SCF Done: -637.014468006 Eh
Zero-point correction 0.308426 Eh
Thermal correction to Energy 0.327110 Eh
Thermal correction to Enthalpy 0.328054 Eh
Thermal correction to Gibbs Free Energy 0.259019 Eh
Sum of electronic and zero-point Energies -636.706042 Eh
Sum of electronic and thermal Energies -636.687358 Eh
Sum of electronic and thermal Enthalpies -636.686414 Eh
Sum of electronic and thermal Free Energies -636.755449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 -4.7711 1.7233 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5884 -94.0088 -91.1384 12.0790 -7.2028 1.2110

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