GENERAL INFO

Title: 000104593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 33 N 3 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: -1096.08470154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2451 -2.0127 1.6305 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3930 -146.9129 -167.5727 2.1731 -1.1080 5.6482

JOB |

Energies

Energy Value Units
SCF Done: -1096.08468417 Eh
Zero-point correction 0.509572 Eh
Thermal correction to Energy 0.535832 Eh
Thermal correction to Enthalpy 0.536776 Eh
Thermal correction to Gibbs Free Energy 0.453837 Eh
Sum of electronic and zero-point Energies -1095.575112 Eh
Sum of electronic and thermal Energies -1095.548852 Eh
Sum of electronic and thermal Enthalpies -1095.547908 Eh
Sum of electronic and thermal Free Energies -1095.630847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2240 -2.3427 -1.1439 3.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5266 -150.6315 -163.8578 -1.7270 -0.1522 -9.8568

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