GENERAL INFO

Title: 000040339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.807795551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1384 2.2942 1.3093 2.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0345 -122.5983 -138.3771 -0.8509 -0.3140 -5.3478

JOB |

Energies

Energy Value Units
SCF Done: -979.807673060 Eh
Zero-point correction 0.381120 Eh
Thermal correction to Energy 0.402857 Eh
Thermal correction to Enthalpy 0.403801 Eh
Thermal correction to Gibbs Free Energy 0.329716 Eh
Sum of electronic and zero-point Energies -979.426553 Eh
Sum of electronic and thermal Energies -979.404816 Eh
Sum of electronic and thermal Enthalpies -979.403872 Eh
Sum of electronic and thermal Free Energies -979.477957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1902 2.0495 -1.6597 2.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0582 -121.7962 -139.7365 0.4749 0.2113 2.7811

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