GENERAL INFO

Title: 000150348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 2
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: -897.812907291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -3.3402 -0.0169 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5709 -99.3140 -127.7296 -20.2427 -0.0966 0.0537

JOB |

Energies

Energy Value Units
SCF Done: -897.812870672 Eh
Zero-point correction 0.260813 Eh
Thermal correction to Energy 0.277478 Eh
Thermal correction to Enthalpy 0.278422 Eh
Thermal correction to Gibbs Free Energy 0.216216 Eh
Sum of electronic and zero-point Energies -897.552058 Eh
Sum of electronic and thermal Energies -897.535393 Eh
Sum of electronic and thermal Enthalpies -897.534449 Eh
Sum of electronic and thermal Free Energies -897.596655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -3.3474 0.0046 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8335 -100.4110 -127.7290 -20.4214 0.0344 0.0094

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