GENERAL INFO

Title: 000160818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 2
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: -747.886972796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 0.9649 -2.2211 2.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4016 -93.9176 -102.9959 -9.1888 8.8741 2.2822

JOB |

Energies

Energy Value Units
SCF Done: -747.886970324 Eh
Zero-point correction 0.281181 Eh
Thermal correction to Energy 0.297510 Eh
Thermal correction to Enthalpy 0.298455 Eh
Thermal correction to Gibbs Free Energy 0.236263 Eh
Sum of electronic and zero-point Energies -747.605789 Eh
Sum of electronic and thermal Energies -747.589460 Eh
Sum of electronic and thermal Enthalpies -747.588516 Eh
Sum of electronic and thermal Free Energies -747.650707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3092 -0.9398 2.2311 2.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6014 -93.6219 -103.2440 8.7550 -8.5452 2.0902

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