GENERAL INFO

Title: 000024228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 3
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: -971.702434357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4437 -0.0468 0.0010 0.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7684 -107.8610 -140.4094 15.5775 -0.0033 -0.0083

JOB |

Energies

Energy Value Units
SCF Done: -971.702425446 Eh
Zero-point correction 0.240622 Eh
Thermal correction to Energy 0.257527 Eh
Thermal correction to Enthalpy 0.258471 Eh
Thermal correction to Gibbs Free Energy 0.194022 Eh
Sum of electronic and zero-point Energies -971.461804 Eh
Sum of electronic and thermal Energies -971.444898 Eh
Sum of electronic and thermal Enthalpies -971.443954 Eh
Sum of electronic and thermal Free Energies -971.508403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4432 -0.0511 -0.0010 0.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4834 -108.1582 -140.4091 -15.3444 -0.0034 0.0083

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