GENERAL INFO

Title: 000095364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1
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: -746.459342409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5045 -3.1141 -1.4023 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0080 -114.3935 -101.4107 -12.6558 1.1729 -0.6354

JOB |

Energies

Energy Value Units
SCF Done: -746.459279804 Eh
Zero-point correction 0.241621 Eh
Thermal correction to Energy 0.257121 Eh
Thermal correction to Enthalpy 0.258065 Eh
Thermal correction to Gibbs Free Energy 0.196004 Eh
Sum of electronic and zero-point Energies -746.217659 Eh
Sum of electronic and thermal Energies -746.202159 Eh
Sum of electronic and thermal Enthalpies -746.201215 Eh
Sum of electronic and thermal Free Energies -746.263276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2100 -3.0443 2.2284 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1542 -114.4686 -101.3553 12.2329 0.9435 3.2336

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