GENERAL INFO

Title: 000025342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -985.542434646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 0.7668 0.8531 1.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4409 -146.0338 -144.4618 2.8229 -7.5657 3.1336

JOB |

Energies

Energy Value Units
SCF Done: -985.542450890 Eh
Zero-point correction 0.476260 Eh
Thermal correction to Energy 0.501762 Eh
Thermal correction to Enthalpy 0.502706 Eh
Thermal correction to Gibbs Free Energy 0.418903 Eh
Sum of electronic and zero-point Energies -985.066191 Eh
Sum of electronic and thermal Energies -985.040689 Eh
Sum of electronic and thermal Enthalpies -985.039745 Eh
Sum of electronic and thermal Free Energies -985.123548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6852 0.8160 0.8397 1.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0513 -146.2628 -144.7154 1.6887 -7.2381 3.5506

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