GENERAL INFO

Title: 000233049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO3
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: -972.888170128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5579 -0.0466 2.9966 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1373 -113.2303 -130.3873 0.0567 -5.4651 -0.1072

JOB |

Energies

Energy Value Units
SCF Done: -972.888165822 Eh
Zero-point correction 0.264630 Eh
Thermal correction to Energy 0.281825 Eh
Thermal correction to Enthalpy 0.282769 Eh
Thermal correction to Gibbs Free Energy 0.216022 Eh
Sum of electronic and zero-point Energies -972.623536 Eh
Sum of electronic and thermal Energies -972.606341 Eh
Sum of electronic and thermal Enthalpies -972.605397 Eh
Sum of electronic and thermal Free Energies -972.672144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5731 -0.0573 -2.9884 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2532 -113.2304 -130.7434 -0.0553 -5.1073 -0.0421

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