GENERAL INFO

Title: 000160525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.30419292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8111 1.6538 0.7277 1.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3779 -135.0785 -145.3399 6.3141 5.1707 1.9579

JOB |

Energies

Energy Value Units
SCF Done: -1074.30413988 Eh
Zero-point correction 0.431253 Eh
Thermal correction to Energy 0.451957 Eh
Thermal correction to Enthalpy 0.452901 Eh
Thermal correction to Gibbs Free Energy 0.383844 Eh
Sum of electronic and zero-point Energies -1073.872887 Eh
Sum of electronic and thermal Energies -1073.852183 Eh
Sum of electronic and thermal Enthalpies -1073.851239 Eh
Sum of electronic and thermal Free Energies -1073.920296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 1.6733 0.6614 1.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6758 -134.9304 -145.4458 6.5210 4.9600 1.5944

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