GENERAL INFO

Title: 000179306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1179.30901520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1528 0.4534 0.0101 1.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5060 -128.0035 -171.9840 5.2732 -15.3250 8.3180

JOB |

Energies

Energy Value Units
SCF Done: -1179.30891767 Eh
Zero-point correction 0.297774 Eh
Thermal correction to Energy 0.317367 Eh
Thermal correction to Enthalpy 0.318312 Eh
Thermal correction to Gibbs Free Energy 0.248525 Eh
Sum of electronic and zero-point Energies -1179.011143 Eh
Sum of electronic and thermal Energies -1178.991550 Eh
Sum of electronic and thermal Enthalpies -1178.990606 Eh
Sum of electronic and thermal Free Energies -1179.060392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1690 0.3928 -0.1240 1.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1176 -126.8094 -171.4972 3.7768 -17.7730 2.2884

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