GENERAL INFO

Title: 000143352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75673
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: -911.524911112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3574 -4.6814 -1.1737 5.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2003 -118.6079 -116.3144 19.3500 4.6832 -4.1271

JOB |

Energies

Energy Value Units
SCF Done: -911.524905248 Eh
Zero-point correction 0.217249 Eh
Thermal correction to Energy 0.232690 Eh
Thermal correction to Enthalpy 0.233634 Eh
Thermal correction to Gibbs Free Energy 0.173008 Eh
Sum of electronic and zero-point Energies -911.307656 Eh
Sum of electronic and thermal Energies -911.292216 Eh
Sum of electronic and thermal Enthalpies -911.291271 Eh
Sum of electronic and thermal Free Energies -911.351897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3271 -4.7384 0.9602 5.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2254 -118.7656 -115.8662 -19.8249 3.7420 3.8095

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