GENERAL INFO

Title: 000233940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO3
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: -824.234582644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8937 2.1665 1.1180 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3260 -103.4229 -111.1410 12.7234 4.4644 -2.8932

JOB |

Energies

Energy Value Units
SCF Done: -824.234574493 Eh
Zero-point correction 0.304318 Eh
Thermal correction to Energy 0.324022 Eh
Thermal correction to Enthalpy 0.324966 Eh
Thermal correction to Gibbs Free Energy 0.251842 Eh
Sum of electronic and zero-point Energies -823.930257 Eh
Sum of electronic and thermal Energies -823.910552 Eh
Sum of electronic and thermal Enthalpies -823.909608 Eh
Sum of electronic and thermal Free Energies -823.982732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9841 -1.0710 -2.1082 3.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6868 -103.2907 -111.8133 -7.2778 -9.7229 2.5820

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