GENERAL INFO

Title: 000008549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1035.04260030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1526 -3.0720 -0.0365 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9893 -136.6370 -141.6995 -20.1738 -4.7052 1.7248

JOB |

Energies

Energy Value Units
SCF Done: -1035.04250323 Eh
Zero-point correction 0.399384 Eh
Thermal correction to Energy 0.420022 Eh
Thermal correction to Enthalpy 0.420966 Eh
Thermal correction to Gibbs Free Energy 0.350374 Eh
Sum of electronic and zero-point Energies -1034.643119 Eh
Sum of electronic and thermal Energies -1034.622481 Eh
Sum of electronic and thermal Enthalpies -1034.621537 Eh
Sum of electronic and thermal Free Energies -1034.692129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4180 2.7652 0.2156 4.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9810 -132.8410 -142.2294 -20.8479 1.6376 -0.4098

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