GENERAL INFO

Title: 000290937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.784971791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 0.2987 0.3708 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3920 -92.8039 -123.4619 10.6414 0.4930 1.9004

JOB |

Energies

Energy Value Units
SCF Done: -823.784976909 Eh
Zero-point correction 0.277132 Eh
Thermal correction to Energy 0.293620 Eh
Thermal correction to Enthalpy 0.294564 Eh
Thermal correction to Gibbs Free Energy 0.231441 Eh
Sum of electronic and zero-point Energies -823.507845 Eh
Sum of electronic and thermal Energies -823.491357 Eh
Sum of electronic and thermal Enthalpies -823.490412 Eh
Sum of electronic and thermal Free Energies -823.553536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1019 -0.3136 0.3544 0.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8143 -93.3232 -123.5732 10.8206 0.4250 -0.2234

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