GENERAL INFO

Title: 000032414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -749.100520841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 1.5312 -1.3097 2.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8568 -97.5720 -101.7828 -1.9924 2.0210 -2.4462

JOB |

Energies

Energy Value Units
SCF Done: -749.100526527 Eh
Zero-point correction 0.304115 Eh
Thermal correction to Energy 0.320384 Eh
Thermal correction to Enthalpy 0.321328 Eh
Thermal correction to Gibbs Free Energy 0.259906 Eh
Sum of electronic and zero-point Energies -748.796411 Eh
Sum of electronic and thermal Energies -748.780143 Eh
Sum of electronic and thermal Enthalpies -748.779199 Eh
Sum of electronic and thermal Free Energies -748.840621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8580 1.3758 -1.2458 2.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2053 -98.1773 -102.0731 0.2828 1.9112 -1.6520

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