GENERAL INFO

Title: 000101727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -899.096149750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5420 1.5517 -0.0240 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3547 -111.8010 -114.5628 -6.6097 2.3197 -3.4865

JOB |

Energies

Energy Value Units
SCF Done: -899.096154204 Eh
Zero-point correction 0.298686 Eh
Thermal correction to Energy 0.314008 Eh
Thermal correction to Enthalpy 0.314952 Eh
Thermal correction to Gibbs Free Energy 0.256728 Eh
Sum of electronic and zero-point Energies -898.797468 Eh
Sum of electronic and thermal Energies -898.782146 Eh
Sum of electronic and thermal Enthalpies -898.781202 Eh
Sum of electronic and thermal Free Energies -898.839426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5509 -1.5428 -0.0285 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2467 -111.7368 -114.5888 -6.5153 -2.2992 3.4769

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