GENERAL INFO

Title: 000019978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.30530599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 -12.6999 0.9884 12.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7281 -85.4163 -150.7022 -27.8274 -2.7283 -5.6435

JOB |

Energies

Energy Value Units
SCF Done: -1169.30524848 Eh
Zero-point correction 0.483724 Eh
Thermal correction to Energy 0.510531 Eh
Thermal correction to Enthalpy 0.511476 Eh
Thermal correction to Gibbs Free Energy 0.425111 Eh
Sum of electronic and zero-point Energies -1168.821524 Eh
Sum of electronic and thermal Energies -1168.794717 Eh
Sum of electronic and thermal Enthalpies -1168.793773 Eh
Sum of electronic and thermal Free Energies -1168.880137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7399 -10.7786 0.1226 12.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0336 -106.6705 -152.0280 29.0650 -0.3647 2.1602

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