GENERAL INFO

Title: 000285833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO
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: -860.674214971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5172 1.4979 0.0004 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2581 -114.5191 -120.5398 -6.4455 -0.0114 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -860.674215015 Eh
Zero-point correction 0.261618 Eh
Thermal correction to Energy 0.276760 Eh
Thermal correction to Enthalpy 0.277705 Eh
Thermal correction to Gibbs Free Energy 0.218521 Eh
Sum of electronic and zero-point Energies -860.412597 Eh
Sum of electronic and thermal Energies -860.397455 Eh
Sum of electronic and thermal Enthalpies -860.396510 Eh
Sum of electronic and thermal Free Energies -860.455694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5169 1.4984 0.0024 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1388 -114.4266 -120.5399 6.3289 0.0025 -0.0259

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