GENERAL INFO

Title: 000026756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -998.016024302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7177 -0.4299 -1.0611 3.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1892 -131.5444 -147.1957 -4.2911 2.5760 0.6782

JOB |

Energies

Energy Value Units
SCF Done: -998.016013612 Eh
Zero-point correction 0.401263 Eh
Thermal correction to Energy 0.422475 Eh
Thermal correction to Enthalpy 0.423419 Eh
Thermal correction to Gibbs Free Energy 0.348492 Eh
Sum of electronic and zero-point Energies -997.614751 Eh
Sum of electronic and thermal Energies -997.593539 Eh
Sum of electronic and thermal Enthalpies -997.592595 Eh
Sum of electronic and thermal Free Energies -997.667522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7243 -0.3578 1.0642 3.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9677 -131.9363 -146.8499 4.4972 1.7789 -2.3811

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