GENERAL INFO

Title: 000278035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15NO4
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: -1201.45293471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7718 1.2237 1.9506 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7736 -147.3653 -155.1611 2.8423 -2.2526 10.0662

JOB |

Energies

Energy Value Units
SCF Done: -1201.45296465 Eh
Zero-point correction 0.314472 Eh
Thermal correction to Energy 0.334548 Eh
Thermal correction to Enthalpy 0.335492 Eh
Thermal correction to Gibbs Free Energy 0.263804 Eh
Sum of electronic and zero-point Energies -1201.138492 Eh
Sum of electronic and thermal Energies -1201.118417 Eh
Sum of electronic and thermal Enthalpies -1201.117473 Eh
Sum of electronic and thermal Free Energies -1201.189161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7896 1.3812 -1.8155 3.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0681 -146.1205 -156.5307 -2.1092 -1.9446 -9.5665

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