GENERAL INFO

Title: 000150988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.104089920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6821 1.6080 -0.8085 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0954 -135.9885 -131.8828 2.3239 -0.1753 1.1127

JOB |

Energies

Energy Value Units
SCF Done: -945.103979392 Eh
Zero-point correction 0.428705 Eh
Thermal correction to Energy 0.450376 Eh
Thermal correction to Enthalpy 0.451320 Eh
Thermal correction to Gibbs Free Energy 0.376453 Eh
Sum of electronic and zero-point Energies -944.675274 Eh
Sum of electronic and thermal Energies -944.653603 Eh
Sum of electronic and thermal Enthalpies -944.652659 Eh
Sum of electronic and thermal Free Energies -944.727527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6903 1.7427 0.4193 2.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6467 -136.1951 -131.6008 -2.0511 0.4042 -0.1063

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