GENERAL INFO

Title: 000115428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1039.64018377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 -2.2033 -1.7220 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8068 -132.9321 -153.5385 -2.6927 -10.4954 2.2125

JOB |

Energies

Energy Value Units
SCF Done: -1039.64009779 Eh
Zero-point correction 0.471835 Eh
Thermal correction to Energy 0.497023 Eh
Thermal correction to Enthalpy 0.497967 Eh
Thermal correction to Gibbs Free Energy 0.414547 Eh
Sum of electronic and zero-point Energies -1039.168262 Eh
Sum of electronic and thermal Energies -1039.143075 Eh
Sum of electronic and thermal Enthalpies -1039.142131 Eh
Sum of electronic and thermal Free Energies -1039.225551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4721 1.9749 -1.9340 3.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6116 -133.5813 -152.9657 -1.6337 10.9354 -3.8189

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