GENERAL INFO

Title: 000182571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.139069565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3884 0.6048 -1.5562 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8743 -148.1746 -133.7978 -2.9082 -6.6114 6.4786

JOB |

Energies

Energy Value Units
SCF Done: -982.139113823 Eh
Zero-point correction 0.425221 Eh
Thermal correction to Energy 0.447361 Eh
Thermal correction to Enthalpy 0.448305 Eh
Thermal correction to Gibbs Free Energy 0.375623 Eh
Sum of electronic and zero-point Energies -981.713893 Eh
Sum of electronic and thermal Energies -981.691753 Eh
Sum of electronic and thermal Enthalpies -981.690808 Eh
Sum of electronic and thermal Free Energies -981.763491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3824 0.5061 -1.5962 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6907 -147.6971 -134.4794 -3.0383 -6.7243 6.7476

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