GENERAL INFO

Title: 000280271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO
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: -709.628547450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8178 -2.6301 -2.2663 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3842 -94.5175 -94.7577 7.5026 5.9160 -1.7821

JOB |

Energies

Energy Value Units
SCF Done: -709.628540907 Eh
Zero-point correction 0.261613 Eh
Thermal correction to Energy 0.275748 Eh
Thermal correction to Enthalpy 0.276692 Eh
Thermal correction to Gibbs Free Energy 0.218811 Eh
Sum of electronic and zero-point Energies -709.366928 Eh
Sum of electronic and thermal Energies -709.352793 Eh
Sum of electronic and thermal Enthalpies -709.351849 Eh
Sum of electronic and thermal Free Energies -709.409730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2013 -1.1559 -2.4724 6.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7451 -92.6340 -95.0466 2.4215 6.4377 -0.4080

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