GENERAL INFO

Title: 000283121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO
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: -861.887745446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0324 -3.4150 0.0558 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8499 -116.4797 -127.1815 -10.0608 2.1509 2.1179

JOB |

Energies

Energy Value Units
SCF Done: -861.887741639 Eh
Zero-point correction 0.285389 Eh
Thermal correction to Energy 0.301765 Eh
Thermal correction to Enthalpy 0.302709 Eh
Thermal correction to Gibbs Free Energy 0.239830 Eh
Sum of electronic and zero-point Energies -861.602353 Eh
Sum of electronic and thermal Energies -861.585977 Eh
Sum of electronic and thermal Enthalpies -861.585033 Eh
Sum of electronic and thermal Free Energies -861.647911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9636 3.4344 -0.0866 3.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4341 -116.7384 -127.2378 9.5402 -1.9796 2.1601

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