GENERAL INFO

Title: 000141317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -823.099814331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0856 1.7527 2.1027 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7896 -101.8317 -111.8741 1.1394 4.1435 -5.1260

JOB |

Energies

Energy Value Units
SCF Done: -823.099836263 Eh
Zero-point correction 0.287059 Eh
Thermal correction to Energy 0.303461 Eh
Thermal correction to Enthalpy 0.304405 Eh
Thermal correction to Gibbs Free Energy 0.241466 Eh
Sum of electronic and zero-point Energies -822.812777 Eh
Sum of electronic and thermal Energies -822.796375 Eh
Sum of electronic and thermal Enthalpies -822.795431 Eh
Sum of electronic and thermal Free Energies -822.858370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0266 1.8887 2.0417 3.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0490 -102.2797 -111.6356 1.2362 3.9470 -5.7167

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