GENERAL INFO

Title: 000162165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100343
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: -906.980993723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4051 0.1901 -0.3917 0.5947

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1330 -123.1403 -132.1421 1.7596 6.8866 -0.1080

JOB |

Energies

Energy Value Units
SCF Done: -906.980933732 Eh
Zero-point correction 0.421294 Eh
Thermal correction to Energy 0.443060 Eh
Thermal correction to Enthalpy 0.444005 Eh
Thermal correction to Gibbs Free Energy 0.367042 Eh
Sum of electronic and zero-point Energies -906.559640 Eh
Sum of electronic and thermal Energies -906.537873 Eh
Sum of electronic and thermal Enthalpies -906.536929 Eh
Sum of electronic and thermal Free Energies -906.613892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4123 0.1660 0.3958 0.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7522 -123.5862 -133.2626 -0.7440 6.4480 0.1993

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