GENERAL INFO

Title: 000019382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -902.736608912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1923 -4.5538 -0.4156 4.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1600 -120.6527 -121.5676 -3.3440 3.0528 -0.5282

JOB |

Energies

Energy Value Units
SCF Done: -902.736552215 Eh
Zero-point correction 0.362523 Eh
Thermal correction to Energy 0.381752 Eh
Thermal correction to Enthalpy 0.382696 Eh
Thermal correction to Gibbs Free Energy 0.312373 Eh
Sum of electronic and zero-point Energies -902.374030 Eh
Sum of electronic and thermal Energies -902.354800 Eh
Sum of electronic and thermal Enthalpies -902.353856 Eh
Sum of electronic and thermal Free Energies -902.424180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3157 -4.4738 0.7647 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9354 -121.7476 -121.7151 2.8877 3.2221 0.8989

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