GENERAL INFO

Title: 000213415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.174914263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -1.0807 1.3955 1.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7384 -127.8304 -135.1504 -5.1952 1.2552 -5.5991

JOB |

Energies

Energy Value Units
SCF Done: -982.174902464 Eh
Zero-point correction 0.423061 Eh
Thermal correction to Energy 0.446417 Eh
Thermal correction to Enthalpy 0.447361 Eh
Thermal correction to Gibbs Free Energy 0.368446 Eh
Sum of electronic and zero-point Energies -981.751842 Eh
Sum of electronic and thermal Energies -981.728486 Eh
Sum of electronic and thermal Enthalpies -981.727541 Eh
Sum of electronic and thermal Free Energies -981.806457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 -1.6521 0.9410 1.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7613 -131.3749 -137.8354 -8.8506 0.7521 -2.8200

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