GENERAL INFO

Title: 000045122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -981.000174630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 1.4313 1.2323 1.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7830 -136.3884 -130.7896 -1.3035 -4.7632 0.6958

JOB |

Energies

Energy Value Units
SCF Done: -981.000170016 Eh
Zero-point correction 0.400658 Eh
Thermal correction to Energy 0.424190 Eh
Thermal correction to Enthalpy 0.425134 Eh
Thermal correction to Gibbs Free Energy 0.346606 Eh
Sum of electronic and zero-point Energies -980.599512 Eh
Sum of electronic and thermal Energies -980.575980 Eh
Sum of electronic and thermal Enthalpies -980.575036 Eh
Sum of electronic and thermal Free Energies -980.653564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 1.4116 1.2551 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6738 -136.1667 -130.8284 -0.9873 -4.5635 0.7099

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