GENERAL INFO

Title: 000244985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.349487441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9169 -2.6067 -1.3134 3.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3056 -121.4622 -121.1277 7.3655 5.2202 -2.8680

JOB |

Energies

Energy Value Units
SCF Done: -901.349509696 Eh
Zero-point correction 0.324492 Eh
Thermal correction to Energy 0.343470 Eh
Thermal correction to Enthalpy 0.344414 Eh
Thermal correction to Gibbs Free Energy 0.278429 Eh
Sum of electronic and zero-point Energies -901.025017 Eh
Sum of electronic and thermal Energies -901.006040 Eh
Sum of electronic and thermal Enthalpies -901.005096 Eh
Sum of electronic and thermal Free Energies -901.071080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0253 -2.6183 1.2052 3.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0624 -120.5196 -120.8915 -7.7329 5.1553 2.5319

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