GENERAL INFO

Title: 000086012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -673.931532740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0522 -1.6777 1.0044 2.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8931 -93.7515 -98.9958 0.5691 -2.6052 0.1292

JOB |

Energies

Energy Value Units
SCF Done: -673.931470905 Eh
Zero-point correction 0.301178 Eh
Thermal correction to Energy 0.315112 Eh
Thermal correction to Enthalpy 0.316057 Eh
Thermal correction to Gibbs Free Energy 0.260392 Eh
Sum of electronic and zero-point Energies -673.630293 Eh
Sum of electronic and thermal Energies -673.616359 Eh
Sum of electronic and thermal Enthalpies -673.615414 Eh
Sum of electronic and thermal Free Energies -673.671079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0793 1.8131 0.6521 2.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3399 -93.8991 -99.0575 0.6983 1.8464 -1.1369

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