GENERAL INFO

Title: 000289395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.664141020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4345 -0.3472 1.4821 1.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5375 -102.1282 -106.1391 -0.8815 -8.4103 5.0381

JOB |

Energies

Energy Value Units
SCF Done: -747.664141565 Eh
Zero-point correction 0.263675 Eh
Thermal correction to Energy 0.279757 Eh
Thermal correction to Enthalpy 0.280701 Eh
Thermal correction to Gibbs Free Energy 0.217535 Eh
Sum of electronic and zero-point Energies -747.400467 Eh
Sum of electronic and thermal Energies -747.384385 Eh
Sum of electronic and thermal Enthalpies -747.383441 Eh
Sum of electronic and thermal Free Energies -747.446606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6312 -1.4199 -0.3016 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4882 -103.4668 -102.2711 9.4493 0.1170 -4.4444

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