GENERAL INFO

Title: 000209756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 3
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: -824.276910352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7981 1.8193 3.6657 4.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1486 -96.8717 -114.6052 -1.4543 -0.8282 -2.6322

JOB |

Energies

Energy Value Units
SCF Done: -824.276868334 Eh
Zero-point correction 0.304004 Eh
Thermal correction to Energy 0.323153 Eh
Thermal correction to Enthalpy 0.324097 Eh
Thermal correction to Gibbs Free Energy 0.256774 Eh
Sum of electronic and zero-point Energies -823.972865 Eh
Sum of electronic and thermal Energies -823.953716 Eh
Sum of electronic and thermal Enthalpies -823.952771 Eh
Sum of electronic and thermal Free Energies -824.020094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 -1.7336 3.7326 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8082 -96.6871 -115.4507 -1.0539 0.2143 2.0075

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