GENERAL INFO

Title: 000160154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1033.91596380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1721 -1.4454 0.1766 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8820 -138.5917 -141.9268 -4.0651 -1.3402 3.9859

JOB |

Energies

Energy Value Units
SCF Done: -1033.91597947 Eh
Zero-point correction 0.379796 Eh
Thermal correction to Energy 0.399670 Eh
Thermal correction to Enthalpy 0.400614 Eh
Thermal correction to Gibbs Free Energy 0.332924 Eh
Sum of electronic and zero-point Energies -1033.536183 Eh
Sum of electronic and thermal Energies -1033.516310 Eh
Sum of electronic and thermal Enthalpies -1033.515365 Eh
Sum of electronic and thermal Free Energies -1033.583055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1733 -1.4354 -0.2392 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2400 -137.9540 -142.3831 3.9440 -1.3591 -3.9044

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