GENERAL INFO

Title: 000040985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1089.23748460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2354 -3.9426 5.8517 7.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4868 -159.4265 -144.4057 -11.8328 -1.9964 11.0735

JOB |

Energies

Energy Value Units
SCF Done: -1089.23738127 Eh
Zero-point correction 0.392870 Eh
Thermal correction to Energy 0.415703 Eh
Thermal correction to Enthalpy 0.416647 Eh
Thermal correction to Gibbs Free Energy 0.337209 Eh
Sum of electronic and zero-point Energies -1088.844511 Eh
Sum of electronic and thermal Energies -1088.821678 Eh
Sum of electronic and thermal Enthalpies -1088.820734 Eh
Sum of electronic and thermal Free Energies -1088.900172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5227 4.5664 5.2504 7.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2411 -161.1560 -141.2640 -13.5260 1.9385 -8.1724

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