GENERAL INFO

Title: 000201905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121527
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: -747.931732309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8512 -1.9452 -0.0616 4.3150

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1660 -98.0901 -97.8251 -8.4432 -5.4295 -4.7046

JOB |

Energies

Energy Value Units
SCF Done: -747.931728045 Eh
Zero-point correction 0.282241 Eh
Thermal correction to Energy 0.297390 Eh
Thermal correction to Enthalpy 0.298334 Eh
Thermal correction to Gibbs Free Energy 0.239261 Eh
Sum of electronic and zero-point Energies -747.649487 Eh
Sum of electronic and thermal Energies -747.634338 Eh
Sum of electronic and thermal Enthalpies -747.633394 Eh
Sum of electronic and thermal Free Energies -747.692467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9458 1.6755 0.4908 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1078 -95.9771 -99.6822 6.7542 7.1035 -4.4175

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