GENERAL INFO

Title: 000208140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -706.272848778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0245 -2.1082 -0.3150 3.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6371 -95.4208 -97.3441 4.2504 -12.1289 4.9262

JOB |

Energies

Energy Value Units
SCF Done: -706.272866635 Eh
Zero-point correction 0.207501 Eh
Thermal correction to Energy 0.220369 Eh
Thermal correction to Enthalpy 0.221313 Eh
Thermal correction to Gibbs Free Energy 0.167421 Eh
Sum of electronic and zero-point Energies -706.065366 Eh
Sum of electronic and thermal Energies -706.052498 Eh
Sum of electronic and thermal Enthalpies -706.051553 Eh
Sum of electronic and thermal Free Energies -706.105445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0397 -1.6125 1.3599 3.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9336 -101.4025 -92.9642 -9.2969 -5.1582 -2.8077

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