GENERAL INFO

Title: 000190096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 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: -896.494521116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 4.4732 -1.1697 4.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3240 -113.7795 -129.6837 13.6195 -1.6366 4.2578

JOB |

Energies

Energy Value Units
SCF Done: -896.494500800 Eh
Zero-point correction 0.238537 Eh
Thermal correction to Energy 0.253639 Eh
Thermal correction to Enthalpy 0.254583 Eh
Thermal correction to Gibbs Free Energy 0.195995 Eh
Sum of electronic and zero-point Energies -896.255964 Eh
Sum of electronic and thermal Energies -896.240862 Eh
Sum of electronic and thermal Enthalpies -896.239918 Eh
Sum of electronic and thermal Free Energies -896.298506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4364 4.4984 -0.9300 4.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8035 -113.2591 -129.0847 13.7947 -1.1311 4.6264

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