GENERAL INFO

Title: 000200053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1225.59952320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3679 4.7726 0.7055 6.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4542 -176.4870 -159.6034 5.0870 -2.3208 -1.4600

JOB |

Energies

Energy Value Units
SCF Done: -1225.59951520 Eh
Zero-point correction 0.448273 Eh
Thermal correction to Energy 0.470494 Eh
Thermal correction to Enthalpy 0.471438 Eh
Thermal correction to Gibbs Free Energy 0.399417 Eh
Sum of electronic and zero-point Energies -1225.151242 Eh
Sum of electronic and thermal Energies -1225.129021 Eh
Sum of electronic and thermal Enthalpies -1225.128077 Eh
Sum of electronic and thermal Free Energies -1225.200099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -6.4605 -0.7846 6.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8501 -174.3018 -159.5351 8.7126 2.7760 0.1791

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