GENERAL INFO

Title: 000253030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2O2
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: -1224.19924563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1680 -4.9053 -7.2356 11.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7849 -159.7558 -169.2900 -33.6247 -14.6441 -10.8293

JOB |

Energies

Energy Value Units
SCF Done: -1224.19912992 Eh
Zero-point correction 0.405770 Eh
Thermal correction to Energy 0.430564 Eh
Thermal correction to Enthalpy 0.431509 Eh
Thermal correction to Gibbs Free Energy 0.347691 Eh
Sum of electronic and zero-point Energies -1223.793360 Eh
Sum of electronic and thermal Energies -1223.768566 Eh
Sum of electronic and thermal Enthalpies -1223.767621 Eh
Sum of electronic and thermal Free Energies -1223.851439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7871 -3.2428 6.0680 11.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1183 -144.8269 -165.0656 19.1093 -11.6027 8.2392

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