GENERAL INFO

Title: 000262452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.064029328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9168 0.1453 -2.4193 3.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9283 -116.6897 -140.4302 -2.9513 2.7213 -8.1588

JOB |

Energies

Energy Value Units
SCF Done: -974.064039482 Eh
Zero-point correction 0.283723 Eh
Thermal correction to Energy 0.302998 Eh
Thermal correction to Enthalpy 0.303943 Eh
Thermal correction to Gibbs Free Energy 0.234069 Eh
Sum of electronic and zero-point Energies -973.780317 Eh
Sum of electronic and thermal Energies -973.761041 Eh
Sum of electronic and thermal Enthalpies -973.760097 Eh
Sum of electronic and thermal Free Energies -973.829971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8628 -0.3260 -2.4429 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5467 -113.4329 -143.6596 -5.5780 -0.3978 2.8576

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