GENERAL INFO

Title: 000044741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 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: -1150.43755050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0304 -3.2534 1.3831 3.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8086 -158.2622 -145.3598 -10.1927 10.2106 -14.5605

JOB |

Energies

Energy Value Units
SCF Done: -1150.43756231 Eh
Zero-point correction 0.436008 Eh
Thermal correction to Energy 0.462136 Eh
Thermal correction to Enthalpy 0.463080 Eh
Thermal correction to Gibbs Free Energy 0.377781 Eh
Sum of electronic and zero-point Energies -1150.001554 Eh
Sum of electronic and thermal Energies -1149.975426 Eh
Sum of electronic and thermal Enthalpies -1149.974482 Eh
Sum of electronic and thermal Free Energies -1150.059781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 2.7706 -2.3764 3.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4595 -167.0940 -141.9756 6.0087 -13.9738 -6.0057

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