GENERAL INFO

Title: 000235578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.397151687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4635 -0.2188 -0.5691 0.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0702 -90.7645 -104.9114 8.9798 -7.1175 -4.7957

JOB |

Energies

Energy Value Units
SCF Done: -708.397146730 Eh
Zero-point correction 0.235154 Eh
Thermal correction to Energy 0.249875 Eh
Thermal correction to Enthalpy 0.250819 Eh
Thermal correction to Gibbs Free Energy 0.191406 Eh
Sum of electronic and zero-point Energies -708.161992 Eh
Sum of electronic and thermal Energies -708.147272 Eh
Sum of electronic and thermal Enthalpies -708.146328 Eh
Sum of electronic and thermal Free Energies -708.205741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4600 -0.0451 -0.6111 0.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6641 -89.5746 -106.5160 10.4074 -4.0663 -0.1225

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