GENERAL INFO

Title: 000257399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO3
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: -900.380877756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7830 -2.9480 0.2097 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6638 -113.0893 -120.6212 -3.2204 0.5898 -1.1256

JOB |

Energies

Energy Value Units
SCF Done: -900.380923891 Eh
Zero-point correction 0.315759 Eh
Thermal correction to Energy 0.335900 Eh
Thermal correction to Enthalpy 0.336844 Eh
Thermal correction to Gibbs Free Energy 0.266229 Eh
Sum of electronic and zero-point Energies -900.065165 Eh
Sum of electronic and thermal Energies -900.045024 Eh
Sum of electronic and thermal Enthalpies -900.044080 Eh
Sum of electronic and thermal Free Energies -900.114695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4877 3.0187 0.0062 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1394 -114.2441 -120.7670 3.5125 -0.0319 -0.0444

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