GENERAL INFO

Title: 000176709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105491
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: -1089.16947515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5505 3.5351 0.7635 3.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2381 -159.5271 -139.6209 -13.2264 -5.3817 -3.8402

JOB |

Energies

Energy Value Units
SCF Done: -1089.16948389 Eh
Zero-point correction 0.390464 Eh
Thermal correction to Energy 0.413769 Eh
Thermal correction to Enthalpy 0.414713 Eh
Thermal correction to Gibbs Free Energy 0.335483 Eh
Sum of electronic and zero-point Energies -1088.779020 Eh
Sum of electronic and thermal Energies -1088.755715 Eh
Sum of electronic and thermal Enthalpies -1088.754771 Eh
Sum of electronic and thermal Free Energies -1088.834001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4095 -3.3755 1.4528 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7607 -158.7115 -142.0905 -10.9393 7.4154 7.9800

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