GENERAL INFO

Title: 000236012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.667934109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2103 -1.4652 3.1454 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6734 -126.5639 -123.0867 -14.1575 4.3311 5.3801

JOB |

Energies

Energy Value Units
SCF Done: -897.667888046 Eh
Zero-point correction 0.256066 Eh
Thermal correction to Energy 0.273526 Eh
Thermal correction to Enthalpy 0.274471 Eh
Thermal correction to Gibbs Free Energy 0.208585 Eh
Sum of electronic and zero-point Energies -897.411822 Eh
Sum of electronic and thermal Energies -897.394362 Eh
Sum of electronic and thermal Enthalpies -897.393418 Eh
Sum of electronic and thermal Free Energies -897.459303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9485 -1.0641 3.6842 6.2605

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8110 -125.4952 -126.0903 -12.2512 4.7624 6.8679

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