GENERAL INFO

Title: 000198198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1101.98798487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0040 0.0028 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6975 -149.4852 -150.6096 -19.8611 23.3720 5.5635

JOB |

Energies

Energy Value Units
SCF Done: -1101.98802421 Eh
Zero-point correction 0.255169 Eh
Thermal correction to Energy 0.277141 Eh
Thermal correction to Enthalpy 0.278085 Eh
Thermal correction to Gibbs Free Energy 0.202862 Eh
Sum of electronic and zero-point Energies -1101.732856 Eh
Sum of electronic and thermal Energies -1101.710883 Eh
Sum of electronic and thermal Enthalpies -1101.709939 Eh
Sum of electronic and thermal Free Energies -1101.785162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0004 -0.0048 0.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1732 -151.1532 -144.4612 36.5015 -0.3054 -0.2893

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