GENERAL INFO

Title: 000265908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4
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: -1181.83904684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8519 -2.1226 -1.1205 3.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5983 -150.5378 -156.2741 16.1983 0.0211 -0.7716

JOB |

Energies

Energy Value Units
SCF Done: -1181.83905866 Eh
Zero-point correction 0.340840 Eh
Thermal correction to Energy 0.361441 Eh
Thermal correction to Enthalpy 0.362386 Eh
Thermal correction to Gibbs Free Energy 0.292953 Eh
Sum of electronic and zero-point Energies -1181.498219 Eh
Sum of electronic and thermal Energies -1181.477617 Eh
Sum of electronic and thermal Enthalpies -1181.476673 Eh
Sum of electronic and thermal Free Energies -1181.546106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7654 -2.0894 1.3732 3.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4654 -151.6884 -156.3691 -14.7491 0.3100 0.6411

Report data Creative Commons License
This HTML file Creative Commons License