GENERAL INFO

Title: 000026307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.203880150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8493 3.6512 -0.4435 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1282 -94.7013 -105.1063 2.6613 -0.5907 -1.9825

JOB |

Energies

Energy Value Units
SCF Done: -786.203894211 Eh
Zero-point correction 0.299226 Eh
Thermal correction to Energy 0.318013 Eh
Thermal correction to Enthalpy 0.318958 Eh
Thermal correction to Gibbs Free Energy 0.250277 Eh
Sum of electronic and zero-point Energies -785.904668 Eh
Sum of electronic and thermal Energies -785.885881 Eh
Sum of electronic and thermal Enthalpies -785.884937 Eh
Sum of electronic and thermal Free Energies -785.953618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6211 -3.7837 -0.0306 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1250 -93.3575 -105.4316 -4.4056 -0.1380 -0.1486

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