GENERAL INFO

Title: 000115474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -980.992968687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2665 -1.2201 -1.7370 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8496 -126.2711 -137.2192 -0.5864 2.7240 -0.6070

JOB |

Energies

Energy Value Units
SCF Done: -980.992926657 Eh
Zero-point correction 0.401575 Eh
Thermal correction to Energy 0.424762 Eh
Thermal correction to Enthalpy 0.425707 Eh
Thermal correction to Gibbs Free Energy 0.349289 Eh
Sum of electronic and zero-point Energies -980.591351 Eh
Sum of electronic and thermal Energies -980.568164 Eh
Sum of electronic and thermal Enthalpies -980.567220 Eh
Sum of electronic and thermal Free Energies -980.643638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9860 -1.4047 1.7791 2.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0334 -126.5452 -137.5114 0.1969 2.3686 1.3292

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