GENERAL INFO

Title: 000016393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10820
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: -981.011646383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7251 -0.0459 -1.9214 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3326 -123.7846 -140.5303 -2.3454 0.1277 4.5772

JOB |

Energies

Energy Value Units
SCF Done: -981.011629551 Eh
Zero-point correction 0.400376 Eh
Thermal correction to Energy 0.424306 Eh
Thermal correction to Enthalpy 0.425250 Eh
Thermal correction to Gibbs Free Energy 0.344523 Eh
Sum of electronic and zero-point Energies -980.611253 Eh
Sum of electronic and thermal Energies -980.587323 Eh
Sum of electronic and thermal Enthalpies -980.586379 Eh
Sum of electronic and thermal Free Energies -980.667106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7779 -0.0054 1.9022 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9219 -123.0106 -140.8323 1.7655 0.3110 -3.8811

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