GENERAL INFO

Title: 000248888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.666029781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6361 6.2869 -1.3522 7.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3238 -125.5318 -108.3283 0.5633 0.2447 -1.3659

JOB |

Energies

Energy Value Units
SCF Done: -837.666018165 Eh
Zero-point correction 0.234892 Eh
Thermal correction to Energy 0.250484 Eh
Thermal correction to Enthalpy 0.251428 Eh
Thermal correction to Gibbs Free Energy 0.190520 Eh
Sum of electronic and zero-point Energies -837.431126 Eh
Sum of electronic and thermal Energies -837.415534 Eh
Sum of electronic and thermal Enthalpies -837.414590 Eh
Sum of electronic and thermal Free Energies -837.475498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9286 -6.1491 -1.1504 7.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9279 -123.9167 -108.4225 -1.4489 0.4186 2.4736

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