GENERAL INFO

Title: 000202452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.178639857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0035 0.6734 -1.2736 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5376 -127.2746 -138.0596 0.6723 4.8641 3.6715

JOB |

Energies

Energy Value Units
SCF Done: -982.178547522 Eh
Zero-point correction 0.424418 Eh
Thermal correction to Energy 0.448331 Eh
Thermal correction to Enthalpy 0.449275 Eh
Thermal correction to Gibbs Free Energy 0.367854 Eh
Sum of electronic and zero-point Energies -981.754129 Eh
Sum of electronic and thermal Energies -981.730216 Eh
Sum of electronic and thermal Enthalpies -981.729272 Eh
Sum of electronic and thermal Free Energies -981.810694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1809 0.2385 -1.1281 2.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2823 -127.8988 -137.2109 3.3803 5.1341 2.5390

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