GENERAL INFO

Title: 000178877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 2 O 4
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: -1378.07864540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3684 0.2342 1.9892 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7186 -167.4218 -181.2877 -6.3021 -10.9042 4.3499

JOB |

Energies

Energy Value Units
SCF Done: -1378.07869480 Eh
Zero-point correction 0.476025 Eh
Thermal correction to Energy 0.506584 Eh
Thermal correction to Enthalpy 0.507529 Eh
Thermal correction to Gibbs Free Energy 0.409782 Eh
Sum of electronic and zero-point Energies -1377.602670 Eh
Sum of electronic and thermal Energies -1377.572110 Eh
Sum of electronic and thermal Enthalpies -1377.571166 Eh
Sum of electronic and thermal Free Energies -1377.668913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2975 -0.5171 2.0542 3.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0639 -166.1725 -183.0138 -7.6925 9.0706 -2.0563

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