GENERAL INFO

Title: 000045394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -907.034718764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8279 -0.8896 0.7053 1.4051

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8014 -126.7149 -128.3021 -5.6756 -2.0545 -0.7236

JOB |

Energies

Energy Value Units
SCF Done: -907.034712765 Eh
Zero-point correction 0.419356 Eh
Thermal correction to Energy 0.442616 Eh
Thermal correction to Enthalpy 0.443560 Eh
Thermal correction to Gibbs Free Energy 0.362907 Eh
Sum of electronic and zero-point Energies -906.615357 Eh
Sum of electronic and thermal Energies -906.592097 Eh
Sum of electronic and thermal Enthalpies -906.591153 Eh
Sum of electronic and thermal Free Energies -906.671806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2698 -1.1818 0.7086 1.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5569 -131.3370 -128.3011 -1.4940 -1.3682 -1.5453

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