GENERAL INFO

Title: 000007570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 2
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: -836.470599975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 4.1275 0.0013 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5376 -116.7298 -93.4488 0.0957 0.0303 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -836.470599987 Eh
Zero-point correction 0.211043 Eh
Thermal correction to Energy 0.225123 Eh
Thermal correction to Enthalpy 0.226067 Eh
Thermal correction to Gibbs Free Energy 0.167302 Eh
Sum of electronic and zero-point Energies -836.259557 Eh
Sum of electronic and thermal Energies -836.245477 Eh
Sum of electronic and thermal Enthalpies -836.244533 Eh
Sum of electronic and thermal Free Energies -836.303298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 -4.1275 0.0019 4.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5377 -117.0335 -93.4489 -0.0845 -0.0680 0.0223

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