GENERAL INFO

Title: 000029266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.124801023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6182 -1.8051 -2.1440 14.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3720 -117.5273 -124.2319 -18.3231 0.1713 -1.6786

JOB |

Energies

Energy Value Units
SCF Done: -980.124707063 Eh
Zero-point correction 0.395765 Eh
Thermal correction to Energy 0.416236 Eh
Thermal correction to Enthalpy 0.417180 Eh
Thermal correction to Gibbs Free Energy 0.347047 Eh
Sum of electronic and zero-point Energies -979.728942 Eh
Sum of electronic and thermal Energies -979.708471 Eh
Sum of electronic and thermal Enthalpies -979.707527 Eh
Sum of electronic and thermal Free Energies -979.777661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2923 -2.1597 2.0469 13.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0526 -116.0281 -124.5482 20.5740 0.0661 1.5718

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