GENERAL INFO

Title: 000055416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1091.53773938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0348 -0.2501 -0.3482 3.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1802 -132.5874 -158.7315 20.1229 4.0128 0.7619

JOB |

Energies

Energy Value Units
SCF Done: -1091.53774268 Eh
Zero-point correction 0.437275 Eh
Thermal correction to Energy 0.462068 Eh
Thermal correction to Enthalpy 0.463013 Eh
Thermal correction to Gibbs Free Energy 0.379170 Eh
Sum of electronic and zero-point Energies -1091.100468 Eh
Sum of electronic and thermal Energies -1091.075674 Eh
Sum of electronic and thermal Enthalpies -1091.074730 Eh
Sum of electronic and thermal Free Energies -1091.158572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 0.2229 -0.3586 3.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7583 -132.9415 -158.6770 19.9378 -4.3226 -0.8697

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