GENERAL INFO

Title: 000139883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 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: -959.033698133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 5.8116 -0.0009 5.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7086 -134.5756 -138.1089 -0.0089 -18.8082 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -959.033708412 Eh
Zero-point correction 0.391526 Eh
Thermal correction to Energy 0.411396 Eh
Thermal correction to Enthalpy 0.412340 Eh
Thermal correction to Gibbs Free Energy 0.342260 Eh
Sum of electronic and zero-point Energies -958.642183 Eh
Sum of electronic and thermal Energies -958.622312 Eh
Sum of electronic and thermal Enthalpies -958.621368 Eh
Sum of electronic and thermal Free Energies -958.691449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0008 5.8116 5.8116

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6908 -139.1290 -138.4207 17.7930 0.0018 -0.0004

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