GENERAL INFO

Title: 000273795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20N2O
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: -1147.87672539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0445 3.7511 -0.0708 4.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6234 -160.0109 -151.7195 5.8505 1.8123 -3.4796

JOB |

Energies

Energy Value Units
SCF Done: -1147.87672355 Eh
Zero-point correction 0.380583 Eh
Thermal correction to Energy 0.403021 Eh
Thermal correction to Enthalpy 0.403966 Eh
Thermal correction to Gibbs Free Energy 0.325880 Eh
Sum of electronic and zero-point Energies -1147.496140 Eh
Sum of electronic and thermal Energies -1147.473702 Eh
Sum of electronic and thermal Enthalpies -1147.472758 Eh
Sum of electronic and thermal Free Energies -1147.550844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1138 4.0650 0.6989 4.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5731 -163.0383 -150.8334 -2.3188 0.2702 1.9379

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