GENERAL INFO

Title: 000053839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 O 3
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: -1150.67922237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1877 -1.6296 -0.1177 2.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8130 -151.3972 -151.1118 9.7019 6.3491 2.6645

JOB |

Energies

Energy Value Units
SCF Done: -1150.67915403 Eh
Zero-point correction 0.450130 Eh
Thermal correction to Energy 0.476443 Eh
Thermal correction to Enthalpy 0.477387 Eh
Thermal correction to Gibbs Free Energy 0.389631 Eh
Sum of electronic and zero-point Energies -1150.229024 Eh
Sum of electronic and thermal Energies -1150.202711 Eh
Sum of electronic and thermal Enthalpies -1150.201767 Eh
Sum of electronic and thermal Free Energies -1150.289523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 1.8140 0.1337 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9531 -154.4301 -150.8591 -8.4773 -6.9707 1.5635

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