GENERAL INFO

Title: 000181834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 O 1
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: -1014.03977510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3453 2.0259 5.4018 5.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5691 -146.1739 -136.0557 -2.4323 9.3695 0.0298

JOB |

Energies

Energy Value Units
SCF Done: -1014.03974910 Eh
Zero-point correction 0.392006 Eh
Thermal correction to Energy 0.412450 Eh
Thermal correction to Enthalpy 0.413395 Eh
Thermal correction to Gibbs Free Energy 0.341312 Eh
Sum of electronic and zero-point Energies -1013.647743 Eh
Sum of electronic and thermal Energies -1013.627299 Eh
Sum of electronic and thermal Enthalpies -1013.626355 Eh
Sum of electronic and thermal Free Energies -1013.698437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7674 5.8614 0.3850 5.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8990 -136.0349 -146.0222 -6.3349 4.6709 -3.4465

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