GENERAL INFO

Title: 000236804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO
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: -669.152657111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6245 2.0056 0.1889 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1583 -88.6922 -98.4545 -4.5857 -0.7208 1.5152

JOB |

Energies

Energy Value Units
SCF Done: -669.152648411 Eh
Zero-point correction 0.208687 Eh
Thermal correction to Energy 0.221904 Eh
Thermal correction to Enthalpy 0.222848 Eh
Thermal correction to Gibbs Free Energy 0.165435 Eh
Sum of electronic and zero-point Energies -668.943962 Eh
Sum of electronic and thermal Energies -668.930745 Eh
Sum of electronic and thermal Enthalpies -668.929800 Eh
Sum of electronic and thermal Free Energies -668.987213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6335 1.9932 0.0464 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1355 -88.5023 -98.6781 4.6552 -0.3525 -0.3857

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