GENERAL INFO

Title: 000062974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
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: -1173.88860630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5882 1.6228 2.7913 3.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7482 -167.3663 -149.4687 1.9400 3.3423 -3.5862

JOB |

Energies

Energy Value Units
SCF Done: -1173.88854871 Eh
Zero-point correction 0.488164 Eh
Thermal correction to Energy 0.517016 Eh
Thermal correction to Enthalpy 0.517960 Eh
Thermal correction to Gibbs Free Energy 0.426868 Eh
Sum of electronic and zero-point Energies -1173.400385 Eh
Sum of electronic and thermal Energies -1173.371533 Eh
Sum of electronic and thermal Enthalpies -1173.370589 Eh
Sum of electronic and thermal Free Energies -1173.461681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5638 1.5746 2.8236 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6477 -167.4419 -150.0221 1.4294 2.9062 -4.4395

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