GENERAL INFO

Title: 000157680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94914
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: -1033.84785222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -3.4188 0.4700 4.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8481 -133.5405 -140.8506 19.0009 -9.3379 -8.7019

JOB |

Energies

Energy Value Units
SCF Done: -1033.84783592 Eh
Zero-point correction 0.371730 Eh
Thermal correction to Energy 0.394650 Eh
Thermal correction to Enthalpy 0.395594 Eh
Thermal correction to Gibbs Free Energy 0.318636 Eh
Sum of electronic and zero-point Energies -1033.476105 Eh
Sum of electronic and thermal Energies -1033.453186 Eh
Sum of electronic and thermal Enthalpies -1033.452242 Eh
Sum of electronic and thermal Free Energies -1033.529200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7885 3.3872 -0.3613 4.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5051 -133.7535 -141.4374 -19.4768 8.8475 -8.1780

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