GENERAL INFO

Title: 000219963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.283481015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3094 -3.1385 2.5781 4.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9251 -98.2778 -102.7058 -5.7002 8.8434 5.5304

JOB |

Energies

Energy Value Units
SCF Done: -707.283493420 Eh
Zero-point correction 0.218172 Eh
Thermal correction to Energy 0.230969 Eh
Thermal correction to Enthalpy 0.231913 Eh
Thermal correction to Gibbs Free Energy 0.178966 Eh
Sum of electronic and zero-point Energies -707.065321 Eh
Sum of electronic and thermal Energies -707.052524 Eh
Sum of electronic and thermal Enthalpies -707.051580 Eh
Sum of electronic and thermal Free Energies -707.104528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4701 3.1755 2.5076 4.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2394 -96.6870 -103.6058 -7.3746 -7.7376 -5.1872

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