GENERAL INFO

Title: 000051200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 O 1
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: -762.508806825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3197 3.2949 -1.1738 8.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3172 -97.6736 -104.9137 6.8819 -9.1557 2.9469

JOB |

Energies

Energy Value Units
SCF Done: -762.508811725 Eh
Zero-point correction 0.231991 Eh
Thermal correction to Energy 0.246306 Eh
Thermal correction to Enthalpy 0.247250 Eh
Thermal correction to Gibbs Free Energy 0.187903 Eh
Sum of electronic and zero-point Energies -762.276821 Eh
Sum of electronic and thermal Energies -762.262506 Eh
Sum of electronic and thermal Enthalpies -762.261562 Eh
Sum of electronic and thermal Free Energies -762.320909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3110 3.1175 1.6245 8.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3138 -97.1057 -105.6423 -5.4838 -10.0329 -1.9248

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