GENERAL INFO

Title: 000132832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 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: -1285.67278978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0547 -4.4244 2.5705 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6401 -175.4230 -169.5633 -13.0967 12.3285 14.7749

JOB |

Energies

Energy Value Units
SCF Done: -1285.67278803 Eh
Zero-point correction 0.463908 Eh
Thermal correction to Energy 0.492117 Eh
Thermal correction to Enthalpy 0.493061 Eh
Thermal correction to Gibbs Free Energy 0.399127 Eh
Sum of electronic and zero-point Energies -1285.208880 Eh
Sum of electronic and thermal Energies -1285.180671 Eh
Sum of electronic and thermal Enthalpies -1285.179727 Eh
Sum of electronic and thermal Free Energies -1285.273661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 4.4468 2.5321 5.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9678 -175.4707 -169.3754 -13.0908 -12.3232 -14.6269

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