GENERAL INFO

Title: 000026072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1301.68843025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9445 0.0813 -0.0081 1.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9038 -145.9662 -173.6781 -4.5965 2.4175 -1.3847

JOB |

Energies

Energy Value Units
SCF Done: -1301.68831581 Eh
Zero-point correction 0.454306 Eh
Thermal correction to Energy 0.481195 Eh
Thermal correction to Enthalpy 0.482139 Eh
Thermal correction to Gibbs Free Energy 0.391417 Eh
Sum of electronic and zero-point Energies -1301.234010 Eh
Sum of electronic and thermal Energies -1301.207121 Eh
Sum of electronic and thermal Enthalpies -1301.206177 Eh
Sum of electronic and thermal Free Energies -1301.296899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4036 1.3485 0.0023 1.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0083 -165.9541 -173.6773 -23.7035 -0.7214 -2.6131

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