GENERAL INFO

Title: 000256837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N4O4
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: -1483.69322894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1071 0.6180 0.8299 9.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0335 -189.4420 -193.6934 2.5651 7.5825 -0.8140

JOB |

Energies

Energy Value Units
SCF Done: -1483.69325174 Eh
Zero-point correction 0.420853 Eh
Thermal correction to Energy 0.449873 Eh
Thermal correction to Enthalpy 0.450817 Eh
Thermal correction to Gibbs Free Energy 0.357827 Eh
Sum of electronic and zero-point Energies -1483.272399 Eh
Sum of electronic and thermal Energies -1483.243379 Eh
Sum of electronic and thermal Enthalpies -1483.242435 Eh
Sum of electronic and thermal Free Energies -1483.335424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1322 0.4805 -0.6289 9.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.7871 -189.4066 -193.3821 1.8752 -7.2963 -0.1345

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