GENERAL INFO

Title: 000106188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86485
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: -1301.76890680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 1.6650 10.5923 10.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5714 -182.2978 -176.1969 0.0117 0.0116 -0.7396

JOB |

Energies

Energy Value Units
SCF Done: -1301.76885129 Eh
Zero-point correction 0.451337 Eh
Thermal correction to Energy 0.478635 Eh
Thermal correction to Enthalpy 0.479579 Eh
Thermal correction to Gibbs Free Energy 0.390247 Eh
Sum of electronic and zero-point Energies -1301.317514 Eh
Sum of electronic and thermal Energies -1301.290216 Eh
Sum of electronic and thermal Enthalpies -1301.289272 Eh
Sum of electronic and thermal Free Energies -1301.378604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 10.4105 -2.5669 10.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5769 -177.1981 -180.2569 0.0059 0.0187 -3.9614

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