GENERAL INFO

Title: 000283492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.132862869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8557 -2.0031 0.3658 8.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8440 -134.0398 -124.7525 -6.0963 0.0296 -1.4271

JOB |

Energies

Energy Value Units
SCF Done: -990.132772435 Eh
Zero-point correction 0.273706 Eh
Thermal correction to Energy 0.291951 Eh
Thermal correction to Enthalpy 0.292895 Eh
Thermal correction to Gibbs Free Energy 0.225970 Eh
Sum of electronic and zero-point Energies -989.859066 Eh
Sum of electronic and thermal Energies -989.840822 Eh
Sum of electronic and thermal Enthalpies -989.839878 Eh
Sum of electronic and thermal Free Energies -989.906802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8643 1.8936 0.6490 8.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6361 -134.3002 -124.6343 -5.9478 -1.0401 -1.1042

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