GENERAL INFO

Title: 000115851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89911
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: -907.055580902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 -2.7226 -1.7989 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0539 -134.9246 -134.0912 1.9887 1.3039 2.3314

JOB |

Energies

Energy Value Units
SCF Done: -907.055440456 Eh
Zero-point correction 0.418726 Eh
Thermal correction to Energy 0.441153 Eh
Thermal correction to Enthalpy 0.442097 Eh
Thermal correction to Gibbs Free Energy 0.365295 Eh
Sum of electronic and zero-point Energies -906.636714 Eh
Sum of electronic and thermal Energies -906.614287 Eh
Sum of electronic and thermal Enthalpies -906.613343 Eh
Sum of electronic and thermal Free Energies -906.690146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7691 -3.0080 1.3241 3.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3766 -134.0857 -134.8753 -2.3877 1.3036 -2.3527

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