GENERAL INFO

Title: 000030642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1058.30708410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6739 -0.5846 1.5190 2.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1041 -144.1242 -143.8307 0.6624 0.6154 3.1815

JOB |

Energies

Energy Value Units
SCF Done: -1058.30708282 Eh
Zero-point correction 0.438173 Eh
Thermal correction to Energy 0.461712 Eh
Thermal correction to Enthalpy 0.462656 Eh
Thermal correction to Gibbs Free Energy 0.379950 Eh
Sum of electronic and zero-point Energies -1057.868909 Eh
Sum of electronic and thermal Energies -1057.845371 Eh
Sum of electronic and thermal Enthalpies -1057.844427 Eh
Sum of electronic and thermal Free Energies -1057.927132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5832 -0.1571 1.7078 2.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4095 -140.8588 -146.4579 1.6752 -0.4060 2.0894

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