GENERAL INFO

Title: 000047826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 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: -1303.92838628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9596 -1.6357 -1.3263 3.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1568 -175.8443 -175.2040 14.7749 -7.1405 -5.8959

JOB |

Energies

Energy Value Units
SCF Done: -1303.92841887 Eh
Zero-point correction 0.483058 Eh
Thermal correction to Energy 0.511698 Eh
Thermal correction to Enthalpy 0.512643 Eh
Thermal correction to Gibbs Free Energy 0.417014 Eh
Sum of electronic and zero-point Energies -1303.445361 Eh
Sum of electronic and thermal Energies -1303.416721 Eh
Sum of electronic and thermal Enthalpies -1303.415776 Eh
Sum of electronic and thermal Free Energies -1303.511405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0355 -1.1010 1.6630 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4831 -175.1910 -177.9143 -16.9464 -4.4950 5.2208

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