GENERAL INFO

Title: 000116185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 4
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: -1104.52092165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5757 1.7331 -0.3659 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1727 -135.3312 -145.2612 23.8565 -3.1946 -1.0477

JOB |

Energies

Energy Value Units
SCF Done: -1104.52092580 Eh
Zero-point correction 0.304233 Eh
Thermal correction to Energy 0.326552 Eh
Thermal correction to Enthalpy 0.327496 Eh
Thermal correction to Gibbs Free Energy 0.248021 Eh
Sum of electronic and zero-point Energies -1104.216693 Eh
Sum of electronic and thermal Energies -1104.194374 Eh
Sum of electronic and thermal Enthalpies -1104.193430 Eh
Sum of electronic and thermal Free Energies -1104.272905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5479 -1.8021 -0.1818 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7639 -136.0648 -145.3403 23.3008 1.0507 0.2986

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