GENERAL INFO

Title: 000280545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176539
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: -901.366141327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8194 -1.5714 -0.3756 1.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4857 -117.6863 -123.7863 4.8152 -1.9164 -2.4345

JOB |

Energies

Energy Value Units
SCF Done: -901.366048519 Eh
Zero-point correction 0.325313 Eh
Thermal correction to Energy 0.344518 Eh
Thermal correction to Enthalpy 0.345463 Eh
Thermal correction to Gibbs Free Energy 0.276379 Eh
Sum of electronic and zero-point Energies -901.040735 Eh
Sum of electronic and thermal Energies -901.021530 Eh
Sum of electronic and thermal Enthalpies -901.020586 Eh
Sum of electronic and thermal Free Energies -901.089670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 -1.6473 0.1233 1.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3443 -117.9954 -122.8421 -4.2675 -2.6774 3.5084

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