GENERAL INFO

Title: 000224044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131302
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: -708.465541092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1435 -0.7191 3.5716 3.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8930 -89.3370 -104.4878 3.0727 -8.8826 6.0457

JOB |

Energies

Energy Value Units
SCF Done: -708.465562722 Eh
Zero-point correction 0.238109 Eh
Thermal correction to Energy 0.251481 Eh
Thermal correction to Enthalpy 0.252425 Eh
Thermal correction to Gibbs Free Energy 0.195497 Eh
Sum of electronic and zero-point Energies -708.227453 Eh
Sum of electronic and thermal Energies -708.214081 Eh
Sum of electronic and thermal Enthalpies -708.213137 Eh
Sum of electronic and thermal Free Energies -708.270066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3245 -0.0019 3.5809 3.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5199 -87.2898 -104.8297 0.0178 10.3408 -0.0809

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