GENERAL INFO

Title: 000117091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -915.007965553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5481 -2.2347 -0.8545 2.8496

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0847 -117.7532 -127.7095 -23.5397 1.2006 0.7970

JOB |

Energies

Energy Value Units
SCF Done: -915.007954666 Eh
Zero-point correction 0.270282 Eh
Thermal correction to Energy 0.288181 Eh
Thermal correction to Enthalpy 0.289125 Eh
Thermal correction to Gibbs Free Energy 0.223177 Eh
Sum of electronic and zero-point Energies -914.737673 Eh
Sum of electronic and thermal Energies -914.719774 Eh
Sum of electronic and thermal Enthalpies -914.718829 Eh
Sum of electronic and thermal Free Energies -914.784778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5104 2.2937 0.7607 2.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3409 -118.5386 -127.7800 23.0420 -1.9972 0.4733

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