GENERAL INFO

Title: 000125140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 1 O 1
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: -976.066102022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5577 1.0570 -0.2602 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4822 -128.9133 -144.5315 11.8425 2.2621 1.1970

JOB |

Energies

Energy Value Units
SCF Done: -976.066121724 Eh
Zero-point correction 0.303346 Eh
Thermal correction to Energy 0.320943 Eh
Thermal correction to Enthalpy 0.321887 Eh
Thermal correction to Gibbs Free Energy 0.258049 Eh
Sum of electronic and zero-point Energies -975.762776 Eh
Sum of electronic and thermal Energies -975.745179 Eh
Sum of electronic and thermal Enthalpies -975.744235 Eh
Sum of electronic and thermal Free Energies -975.808073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4752 -1.2469 -0.2097 2.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8563 -130.5311 -144.4473 10.8541 -2.7297 -1.3656

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