GENERAL INFO

Title: 000088016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -632.351624624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4228 -2.6265 2.6348 3.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4331 -82.1210 -90.5340 -7.6761 6.0167 3.5515

JOB |

Energies

Energy Value Units
SCF Done: -632.351573090 Eh
Zero-point correction 0.227168 Eh
Thermal correction to Energy 0.240214 Eh
Thermal correction to Enthalpy 0.241158 Eh
Thermal correction to Gibbs Free Energy 0.186650 Eh
Sum of electronic and zero-point Energies -632.124406 Eh
Sum of electronic and thermal Energies -632.111359 Eh
Sum of electronic and thermal Enthalpies -632.110415 Eh
Sum of electronic and thermal Free Energies -632.164923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8538 -2.2269 2.8870 3.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8631 -78.6041 -91.4756 -6.2316 6.7770 1.3171

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