GENERAL INFO

Title: 000055210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1040.06184265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7008 -3.8657 3.5373 9.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9006 -108.4743 -143.2831 17.8328 -5.2001 0.7154

JOB |

Energies

Energy Value Units
SCF Done: -1040.06178805 Eh
Zero-point correction 0.483738 Eh
Thermal correction to Energy 0.509525 Eh
Thermal correction to Enthalpy 0.510470 Eh
Thermal correction to Gibbs Free Energy 0.427495 Eh
Sum of electronic and zero-point Energies -1039.578050 Eh
Sum of electronic and thermal Energies -1039.552263 Eh
Sum of electronic and thermal Enthalpies -1039.551319 Eh
Sum of electronic and thermal Free Energies -1039.634293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0207 -2.2495 3.5528 9.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8943 -113.4730 -143.2816 12.7144 -4.5107 1.6727

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