GENERAL INFO

Title: 000043319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -785.757512609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2954 3.1657 -0.0006 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3677 -101.1512 -117.8333 14.4461 0.0020 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -785.757516971 Eh
Zero-point correction 0.271177 Eh
Thermal correction to Energy 0.287159 Eh
Thermal correction to Enthalpy 0.288103 Eh
Thermal correction to Gibbs Free Energy 0.227016 Eh
Sum of electronic and zero-point Energies -785.486340 Eh
Sum of electronic and thermal Energies -785.470358 Eh
Sum of electronic and thermal Enthalpies -785.469414 Eh
Sum of electronic and thermal Free Energies -785.530501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3186 3.1561 0.0006 3.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5551 -101.2938 -117.8334 -13.8894 0.0019 -0.0035

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