GENERAL INFO

Title: 000034635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 2
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: -1167.66288558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 3.2716 2.6442 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5043 -154.5685 -145.7561 -0.4429 -7.0031 -4.8492

JOB |

Energies

Energy Value Units
SCF Done: -1167.66286349 Eh
Zero-point correction 0.449837 Eh
Thermal correction to Energy 0.474557 Eh
Thermal correction to Enthalpy 0.475501 Eh
Thermal correction to Gibbs Free Energy 0.392938 Eh
Sum of electronic and zero-point Energies -1167.213026 Eh
Sum of electronic and thermal Energies -1167.188306 Eh
Sum of electronic and thermal Enthalpies -1167.187362 Eh
Sum of electronic and thermal Free Energies -1167.269926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8974 3.3450 2.5481 5.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1696 -154.7791 -145.7232 0.1398 -6.6966 -4.5613

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