GENERAL INFO

Title: 000073525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -990.100590835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9119 -4.4566 2.1861 5.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3903 -131.1952 -131.8167 0.2655 -11.2912 -12.4562

JOB |

Energies

Energy Value Units
SCF Done: -990.100598610 Eh
Zero-point correction 0.273441 Eh
Thermal correction to Energy 0.291861 Eh
Thermal correction to Enthalpy 0.292805 Eh
Thermal correction to Gibbs Free Energy 0.225979 Eh
Sum of electronic and zero-point Energies -989.827157 Eh
Sum of electronic and thermal Energies -989.808738 Eh
Sum of electronic and thermal Enthalpies -989.807794 Eh
Sum of electronic and thermal Free Energies -989.874620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7254 4.6930 -1.7096 5.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9476 -125.2596 -134.6599 -6.3619 5.9871 -15.2608

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