GENERAL INFO

Title: 000148080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 7 O 1
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: -1424.28160529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1982 -8.8915 1.4806 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9660 -169.1577 -201.9569 -21.8795 -3.4968 -0.7926

JOB |

Energies

Energy Value Units
SCF Done: -1424.28160285 Eh
Zero-point correction 0.462586 Eh
Thermal correction to Energy 0.490603 Eh
Thermal correction to Enthalpy 0.491547 Eh
Thermal correction to Gibbs Free Energy 0.400607 Eh
Sum of electronic and zero-point Energies -1423.819016 Eh
Sum of electronic and thermal Energies -1423.791000 Eh
Sum of electronic and thermal Enthalpies -1423.790056 Eh
Sum of electronic and thermal Free Energies -1423.880996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2241 8.9087 1.3306 9.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3188 -171.0347 -201.6209 -23.1451 4.5859 0.5492

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