GENERAL INFO

Title: 000148657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -895.617917896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4430 0.9618 1.6347 5.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6626 -94.1500 -117.5340 -3.7952 0.8320 3.3800

JOB |

Energies

Energy Value Units
SCF Done: -895.617892860 Eh
Zero-point correction 0.231185 Eh
Thermal correction to Energy 0.246588 Eh
Thermal correction to Enthalpy 0.247532 Eh
Thermal correction to Gibbs Free Energy 0.189429 Eh
Sum of electronic and zero-point Energies -895.386708 Eh
Sum of electronic and thermal Energies -895.371305 Eh
Sum of electronic and thermal Enthalpies -895.370361 Eh
Sum of electronic and thermal Free Energies -895.428464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4987 0.6932 1.5833 5.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7653 -94.0179 -117.5852 -2.6270 1.0514 3.2213

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