GENERAL INFO

Title: 000147331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 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: -1047.96272810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3739 -3.6872 2.3754 4.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0295 -122.3320 -140.4516 -13.4707 -4.4761 8.4775

JOB |

Energies

Energy Value Units
SCF Done: -1047.96275234 Eh
Zero-point correction 0.268127 Eh
Thermal correction to Energy 0.286197 Eh
Thermal correction to Enthalpy 0.287142 Eh
Thermal correction to Gibbs Free Energy 0.222445 Eh
Sum of electronic and zero-point Energies -1047.694625 Eh
Sum of electronic and thermal Energies -1047.676555 Eh
Sum of electronic and thermal Enthalpies -1047.675611 Eh
Sum of electronic and thermal Free Energies -1047.740308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2915 -3.7038 -2.3959 4.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5648 -122.0264 -140.4783 13.2925 -4.5928 -8.0568

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