GENERAL INFO

Title: 000054719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34661
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: -1303.88719896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2537 -1.6225 -0.7730 1.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2895 -188.2041 -170.7710 7.4761 6.4233 -1.5472

JOB |

Energies

Energy Value Units
SCF Done: -1303.88724854 Eh
Zero-point correction 0.485182 Eh
Thermal correction to Energy 0.512331 Eh
Thermal correction to Enthalpy 0.513275 Eh
Thermal correction to Gibbs Free Energy 0.426072 Eh
Sum of electronic and zero-point Energies -1303.402066 Eh
Sum of electronic and thermal Energies -1303.374918 Eh
Sum of electronic and thermal Enthalpies -1303.373974 Eh
Sum of electronic and thermal Free Energies -1303.461177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0814 1.5067 1.0085 1.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2299 -188.5142 -171.6502 -3.1115 -7.0729 -4.9456

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