GENERAL INFO

Title: 000146569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1091.39467046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8721 0.3752 1.4153 4.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8098 -135.1126 -160.5996 -6.3539 -2.2206 4.4829

JOB |

Energies

Energy Value Units
SCF Done: -1091.39466056 Eh
Zero-point correction 0.421994 Eh
Thermal correction to Energy 0.446650 Eh
Thermal correction to Enthalpy 0.447594 Eh
Thermal correction to Gibbs Free Energy 0.368253 Eh
Sum of electronic and zero-point Energies -1090.972666 Eh
Sum of electronic and thermal Energies -1090.948011 Eh
Sum of electronic and thermal Enthalpies -1090.947066 Eh
Sum of electronic and thermal Free Energies -1091.026407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8936 0.3569 1.3599 4.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0744 -135.1769 -160.4246 -6.8752 -2.1401 5.0131

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