GENERAL INFO

Title: 000117397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 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: -1098.75154757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -0.0613 -1.3896 1.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8073 -150.5007 -153.2779 12.4459 -17.8018 -8.0634

JOB |

Energies

Energy Value Units
SCF Done: -1098.75157996 Eh
Zero-point correction 0.486738 Eh
Thermal correction to Energy 0.513152 Eh
Thermal correction to Enthalpy 0.514097 Eh
Thermal correction to Gibbs Free Energy 0.426629 Eh
Sum of electronic and zero-point Energies -1098.264842 Eh
Sum of electronic and thermal Energies -1098.238428 Eh
Sum of electronic and thermal Enthalpies -1098.237483 Eh
Sum of electronic and thermal Free Energies -1098.324951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 -0.0827 1.3884 1.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4201 -150.2441 -152.8964 -11.9965 -17.9406 8.3769

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