GENERAL INFO

Title: 000256461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O2
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: -915.041534180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3557 1.1294 2.1099 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5299 -119.6857 -121.1899 -7.9525 -5.8816 0.6749

JOB |

Energies

Energy Value Units
SCF Done: -915.041523630 Eh
Zero-point correction 0.271112 Eh
Thermal correction to Energy 0.287990 Eh
Thermal correction to Enthalpy 0.288934 Eh
Thermal correction to Gibbs Free Energy 0.225942 Eh
Sum of electronic and zero-point Energies -914.770411 Eh
Sum of electronic and thermal Energies -914.753533 Eh
Sum of electronic and thermal Enthalpies -914.752589 Eh
Sum of electronic and thermal Free Energies -914.815581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3761 -0.7168 2.2619 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9358 -120.4518 -120.4680 -6.7777 7.0343 -0.6892

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