GENERAL INFO

Title: 000111122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109019
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: -982.154313979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 0.6409 0.2850 0.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5530 -125.9345 -136.0215 -5.4440 -1.0668 5.9720

JOB |

Energies

Energy Value Units
SCF Done: -982.154242285 Eh
Zero-point correction 0.422891 Eh
Thermal correction to Energy 0.447391 Eh
Thermal correction to Enthalpy 0.448335 Eh
Thermal correction to Gibbs Free Energy 0.364044 Eh
Sum of electronic and zero-point Energies -981.731351 Eh
Sum of electronic and thermal Energies -981.706851 Eh
Sum of electronic and thermal Enthalpies -981.705907 Eh
Sum of electronic and thermal Free Energies -981.790198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2572 0.6548 -0.3074 0.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7588 -126.8405 -136.0465 6.4241 -1.5084 -5.6419

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