GENERAL INFO

Title: 000148881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -786.962547155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2531 0.7317 -0.9209 6.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8684 -95.8693 -116.9242 2.5080 1.3633 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -786.962408080 Eh
Zero-point correction 0.295396 Eh
Thermal correction to Energy 0.311729 Eh
Thermal correction to Enthalpy 0.312673 Eh
Thermal correction to Gibbs Free Energy 0.250112 Eh
Sum of electronic and zero-point Energies -786.667012 Eh
Sum of electronic and thermal Energies -786.650679 Eh
Sum of electronic and thermal Enthalpies -786.649735 Eh
Sum of electronic and thermal Free Energies -786.712297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2918 -0.1340 -0.9361 6.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0988 -95.5838 -116.8725 -0.4824 1.3652 -0.0002

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