GENERAL INFO

Title: 000220851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133102
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: -900.363643809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8457 -0.6529 1.1807 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6727 -121.8763 -120.5343 -8.3750 1.4455 3.6142

JOB |

Energies

Energy Value Units
SCF Done: -900.363557412 Eh
Zero-point correction 0.317167 Eh
Thermal correction to Energy 0.336322 Eh
Thermal correction to Enthalpy 0.337267 Eh
Thermal correction to Gibbs Free Energy 0.268816 Eh
Sum of electronic and zero-point Energies -900.046391 Eh
Sum of electronic and thermal Energies -900.027235 Eh
Sum of electronic and thermal Enthalpies -900.026291 Eh
Sum of electronic and thermal Free Energies -900.094742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8781 -0.5142 1.1972 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2496 -120.3340 -120.5613 -10.4890 1.6602 3.5807

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