GENERAL INFO

Title: 000162739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -934.848337129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 2.8891 -0.3390 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0692 -105.6553 -122.4583 -18.9494 4.8433 1.4729

JOB |

Energies

Energy Value Units
SCF Done: -934.848313452 Eh
Zero-point correction 0.258256 Eh
Thermal correction to Energy 0.275556 Eh
Thermal correction to Enthalpy 0.276500 Eh
Thermal correction to Gibbs Free Energy 0.213702 Eh
Sum of electronic and zero-point Energies -934.590057 Eh
Sum of electronic and thermal Energies -934.572757 Eh
Sum of electronic and thermal Enthalpies -934.571813 Eh
Sum of electronic and thermal Free Energies -934.634611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7450 -3.3771 -0.2171 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4831 -112.5101 -122.1454 -20.7519 -4.3968 -1.7420

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