GENERAL INFO

Title: 000086053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -839.745129154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0184 -3.0345 -1.6346 3.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7195 -104.6270 -120.4930 -17.7031 -10.3490 5.6823

JOB |

Energies

Energy Value Units
SCF Done: -839.745136558 Eh
Zero-point correction 0.263493 Eh
Thermal correction to Energy 0.280166 Eh
Thermal correction to Enthalpy 0.281110 Eh
Thermal correction to Gibbs Free Energy 0.217461 Eh
Sum of electronic and zero-point Energies -839.481644 Eh
Sum of electronic and thermal Energies -839.464970 Eh
Sum of electronic and thermal Enthalpies -839.464026 Eh
Sum of electronic and thermal Free Energies -839.527675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9098 -3.4172 0.6411 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1228 -103.9567 -122.5056 20.1123 -4.3923 0.5880

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