GENERAL INFO

Title: 000020114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15128
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: -906.939090616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4720 0.1345 0.9301 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8293 -130.4205 -132.9604 9.4688 4.6621 3.3430

JOB |

Energies

Energy Value Units
SCF Done: -906.939133136 Eh
Zero-point correction 0.425770 Eh
Thermal correction to Energy 0.445002 Eh
Thermal correction to Enthalpy 0.445946 Eh
Thermal correction to Gibbs Free Energy 0.379560 Eh
Sum of electronic and zero-point Energies -906.513363 Eh
Sum of electronic and thermal Energies -906.494131 Eh
Sum of electronic and thermal Enthalpies -906.493187 Eh
Sum of electronic and thermal Free Energies -906.559573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 -0.1606 0.9270 1.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1334 -129.9034 -133.0837 9.6902 -4.4785 -3.4139

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