GENERAL INFO

Title: 000039272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 3
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: -1187.53439452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2488 -3.9742 2.2274 5.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1430 -144.6304 -153.5394 -4.0734 3.9985 0.7539

JOB |

Energies

Energy Value Units
SCF Done: -1187.53440838 Eh
Zero-point correction 0.437712 Eh
Thermal correction to Energy 0.462314 Eh
Thermal correction to Enthalpy 0.463258 Eh
Thermal correction to Gibbs Free Energy 0.381654 Eh
Sum of electronic and zero-point Energies -1187.096696 Eh
Sum of electronic and thermal Energies -1187.072095 Eh
Sum of electronic and thermal Enthalpies -1187.071150 Eh
Sum of electronic and thermal Free Energies -1187.152755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2184 -4.0623 -2.0954 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5568 -145.0146 -153.3670 4.1443 3.3449 -1.0066

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