GENERAL INFO

Title: 000101496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 3
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: -911.504908699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1879 -2.5908 -0.0320 7.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3396 -101.5194 -118.9725 22.6772 0.2160 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -911.504910512 Eh
Zero-point correction 0.216013 Eh
Thermal correction to Energy 0.231765 Eh
Thermal correction to Enthalpy 0.232709 Eh
Thermal correction to Gibbs Free Energy 0.170698 Eh
Sum of electronic and zero-point Energies -911.288898 Eh
Sum of electronic and thermal Energies -911.273145 Eh
Sum of electronic and thermal Enthalpies -911.272201 Eh
Sum of electronic and thermal Free Energies -911.334213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2001 -2.5568 0.0044 7.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9118 -101.2399 -118.9719 -22.1570 0.0063 0.0055

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