GENERAL INFO

Title: 000153898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1111.23589200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8793 -1.3983 1.3463 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7008 -124.7713 -160.0369 33.0179 -3.7488 7.1357

JOB |

Energies

Energy Value Units
SCF Done: -1111.23584604 Eh
Zero-point correction 0.409975 Eh
Thermal correction to Energy 0.432455 Eh
Thermal correction to Enthalpy 0.433399 Eh
Thermal correction to Gibbs Free Energy 0.357768 Eh
Sum of electronic and zero-point Energies -1110.825871 Eh
Sum of electronic and thermal Energies -1110.803391 Eh
Sum of electronic and thermal Enthalpies -1110.802447 Eh
Sum of electronic and thermal Free Energies -1110.878078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8832 1.1666 1.5440 3.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9114 -122.6720 -161.3549 31.2896 7.7537 -2.3368

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