GENERAL INFO

Title: 000161091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.261605788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 5.7075 -1.6537 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8249 -103.7864 -99.8113 9.4952 -4.3202 -3.1871

JOB |

Energies

Energy Value Units
SCF Done: -707.261587104 Eh
Zero-point correction 0.217342 Eh
Thermal correction to Energy 0.230081 Eh
Thermal correction to Enthalpy 0.231025 Eh
Thermal correction to Gibbs Free Energy 0.177576 Eh
Sum of electronic and zero-point Energies -707.044245 Eh
Sum of electronic and thermal Energies -707.031507 Eh
Sum of electronic and thermal Enthalpies -707.030562 Eh
Sum of electronic and thermal Free Energies -707.084011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4362 -5.8729 0.8138 6.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8880 -100.4642 -102.9678 10.4630 -0.3661 3.8231

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