GENERAL INFO

Title: 000097802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1190.88329174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0021 3.6723 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2376 -176.3674 -161.8247 34.3194 -0.0217 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -1190.88329182 Eh
Zero-point correction 0.487660 Eh
Thermal correction to Energy 0.514849 Eh
Thermal correction to Enthalpy 0.515793 Eh
Thermal correction to Gibbs Free Energy 0.424422 Eh
Sum of electronic and zero-point Energies -1190.395632 Eh
Sum of electronic and thermal Energies -1190.368443 Eh
Sum of electronic and thermal Enthalpies -1190.367499 Eh
Sum of electronic and thermal Free Energies -1190.458870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.6721 0.0486 3.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9574 -161.6470 -174.6453 0.4520 -34.3013 0.1687

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