GENERAL INFO

Title: 000134418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 25 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: -1322.51006669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3129 -1.3643 0.9946 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4023 -186.1982 -168.3122 -13.1753 15.3479 -4.8568

JOB |

Energies

Energy Value Units
SCF Done: -1322.51005976 Eh
Zero-point correction 0.447070 Eh
Thermal correction to Energy 0.474738 Eh
Thermal correction to Enthalpy 0.475682 Eh
Thermal correction to Gibbs Free Energy 0.387140 Eh
Sum of electronic and zero-point Energies -1322.062990 Eh
Sum of electronic and thermal Energies -1322.035322 Eh
Sum of electronic and thermal Enthalpies -1322.034378 Eh
Sum of electronic and thermal Free Energies -1322.122920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2688 -1.4460 -1.0664 4.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2590 -186.3352 -169.5813 14.0470 14.8309 4.8691

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