GENERAL INFO

Title: 000116939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93406
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: -1104.60971913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7560 -2.2870 -0.6237 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4646 -139.5826 -142.0015 -9.3182 -4.0553 0.9651

JOB |

Energies

Energy Value Units
SCF Done: -1104.60969870 Eh
Zero-point correction 0.307071 Eh
Thermal correction to Energy 0.327770 Eh
Thermal correction to Enthalpy 0.328714 Eh
Thermal correction to Gibbs Free Energy 0.257486 Eh
Sum of electronic and zero-point Energies -1104.302627 Eh
Sum of electronic and thermal Energies -1104.281929 Eh
Sum of electronic and thermal Enthalpies -1104.280985 Eh
Sum of electronic and thermal Free Energies -1104.352213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7644 2.3538 0.1189 4.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4025 -139.1884 -142.4341 9.6250 -0.0417 -0.2419

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