GENERAL INFO

Title: 000162348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1014.41030314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8304 1.8195 1.7984 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7813 -121.1883 -134.1644 -11.8449 -6.4669 -5.7131

JOB |

Energies

Energy Value Units
SCF Done: -1014.41030439 Eh
Zero-point correction 0.398294 Eh
Thermal correction to Energy 0.420934 Eh
Thermal correction to Enthalpy 0.421878 Eh
Thermal correction to Gibbs Free Energy 0.345681 Eh
Sum of electronic and zero-point Energies -1014.012011 Eh
Sum of electronic and thermal Energies -1013.989370 Eh
Sum of electronic and thermal Enthalpies -1013.988426 Eh
Sum of electronic and thermal Free Energies -1014.064624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2505 0.2924 2.4681 4.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1186 -119.9910 -134.5702 -4.6278 -15.6637 2.9705

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