GENERAL INFO

Title: 000039472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1023.56942506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4430 -2.0058 0.5755 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5693 -154.1151 -142.4786 -1.8481 2.3061 -1.8323

JOB |

Energies

Energy Value Units
SCF Done: -1023.56936749 Eh
Zero-point correction 0.482072 Eh
Thermal correction to Energy 0.507798 Eh
Thermal correction to Enthalpy 0.508742 Eh
Thermal correction to Gibbs Free Energy 0.421983 Eh
Sum of electronic and zero-point Energies -1023.087296 Eh
Sum of electronic and thermal Energies -1023.061569 Eh
Sum of electronic and thermal Enthalpies -1023.060625 Eh
Sum of electronic and thermal Free Energies -1023.147385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 1.9790 0.7002 2.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3107 -154.7160 -142.4442 -1.5747 -2.6036 0.9007

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