GENERAL INFO

Title: 000182522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114021
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: -747.905762291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 4.9270 1.2736 5.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1574 -107.5235 -96.2293 4.4478 1.4990 3.1341

JOB |

Energies

Energy Value Units
SCF Done: -747.905711469 Eh
Zero-point correction 0.280060 Eh
Thermal correction to Energy 0.296191 Eh
Thermal correction to Enthalpy 0.297135 Eh
Thermal correction to Gibbs Free Energy 0.235218 Eh
Sum of electronic and zero-point Energies -747.625651 Eh
Sum of electronic and thermal Energies -747.609521 Eh
Sum of electronic and thermal Enthalpies -747.608576 Eh
Sum of electronic and thermal Free Energies -747.670494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1308 -4.9077 -1.3396 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8171 -101.1738 -101.2143 5.1979 1.0898 -5.4074

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