GENERAL INFO

Title: 000209769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 2 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: -1338.59533287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0944 6.1697 -2.9267 6.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5949 -184.7056 -180.9146 7.9339 -9.2158 -3.1832

JOB |

Energies

Energy Value Units
SCF Done: -1338.59536445 Eh
Zero-point correction 0.434222 Eh
Thermal correction to Energy 0.462380 Eh
Thermal correction to Enthalpy 0.463324 Eh
Thermal correction to Gibbs Free Energy 0.371235 Eh
Sum of electronic and zero-point Energies -1338.161142 Eh
Sum of electronic and thermal Energies -1338.132984 Eh
Sum of electronic and thermal Enthalpies -1338.132040 Eh
Sum of electronic and thermal Free Energies -1338.224129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8592 6.4303 -2.3976 6.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7115 -184.6749 -181.9518 7.7273 -8.0555 -2.8665

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