GENERAL INFO

Title: 000066719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -859.713646390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7042 2.0318 -2.5482 4.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6488 -105.1448 -119.2420 -9.5690 -1.7707 5.3693

JOB |

Energies

Energy Value Units
SCF Done: -859.713638054 Eh
Zero-point correction 0.254107 Eh
Thermal correction to Energy 0.270189 Eh
Thermal correction to Enthalpy 0.271133 Eh
Thermal correction to Gibbs Free Energy 0.209104 Eh
Sum of electronic and zero-point Energies -859.459531 Eh
Sum of electronic and thermal Energies -859.443449 Eh
Sum of electronic and thermal Enthalpies -859.442505 Eh
Sum of electronic and thermal Free Energies -859.504534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7212 -1.8693 -2.6523 4.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7190 -104.3767 -119.6878 -9.6430 1.3555 -4.5861

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