GENERAL INFO

Title: 000225621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO2
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: -821.652953995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7079 6.7991 -1.2677 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5621 -112.5754 -115.0034 -8.0977 7.8531 2.3376

JOB |

Energies

Energy Value Units
SCF Done: -821.652960329 Eh
Zero-point correction 0.247375 Eh
Thermal correction to Energy 0.263308 Eh
Thermal correction to Enthalpy 0.264253 Eh
Thermal correction to Gibbs Free Energy 0.203823 Eh
Sum of electronic and zero-point Energies -821.405585 Eh
Sum of electronic and thermal Energies -821.389652 Eh
Sum of electronic and thermal Enthalpies -821.388708 Eh
Sum of electronic and thermal Free Energies -821.449137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7636 -6.7723 1.3335 7.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1095 -112.7951 -114.9282 6.5065 -7.9167 2.2974

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