GENERAL INFO

Title: 000120968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.49766859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1895 2.2093 1.2965 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7289 -141.7658 -144.4077 -13.3055 -10.0227 -5.3927

JOB |

Energies

Energy Value Units
SCF Done: -1075.49763022 Eh
Zero-point correction 0.447458 Eh
Thermal correction to Energy 0.472844 Eh
Thermal correction to Enthalpy 0.473788 Eh
Thermal correction to Gibbs Free Energy 0.387710 Eh
Sum of electronic and zero-point Energies -1075.050172 Eh
Sum of electronic and thermal Energies -1075.024787 Eh
Sum of electronic and thermal Enthalpies -1075.023842 Eh
Sum of electronic and thermal Free Energies -1075.109920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 1.7903 1.8352 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3016 -139.1493 -147.4712 -10.0893 -13.3475 -4.1561

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