GENERAL INFO

Title: 000295310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O4
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: -1259.14524779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5079 -2.6118 1.2551 4.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2982 -130.5737 -170.7897 -19.9424 5.5081 -3.4024

JOB |

Energies

Energy Value Units
SCF Done: -1259.14524892 Eh
Zero-point correction 0.373280 Eh
Thermal correction to Energy 0.398661 Eh
Thermal correction to Enthalpy 0.399605 Eh
Thermal correction to Gibbs Free Energy 0.314168 Eh
Sum of electronic and zero-point Energies -1258.771969 Eh
Sum of electronic and thermal Energies -1258.746588 Eh
Sum of electronic and thermal Enthalpies -1258.745644 Eh
Sum of electronic and thermal Free Energies -1258.831081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5202 -2.6607 1.1089 4.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3622 -130.9198 -170.6747 -20.4493 4.7346 -2.2908

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