GENERAL INFO

Title: 000132787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1073.12472226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3965 1.8900 0.5568 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9571 -128.2427 -150.9313 11.1448 -0.3988 -3.0394

JOB |

Energies

Energy Value Units
SCF Done: -1073.12468790 Eh
Zero-point correction 0.408337 Eh
Thermal correction to Energy 0.429104 Eh
Thermal correction to Enthalpy 0.430048 Eh
Thermal correction to Gibbs Free Energy 0.357971 Eh
Sum of electronic and zero-point Energies -1072.716351 Eh
Sum of electronic and thermal Energies -1072.695584 Eh
Sum of electronic and thermal Enthalpies -1072.694639 Eh
Sum of electronic and thermal Free Energies -1072.766717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3693 1.8615 0.6618 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5801 -128.4267 -151.2072 11.4258 0.1646 -1.7837

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