GENERAL INFO

Title: 000104335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1015.73611524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1432 1.2682 4.0592 8.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2524 -128.1480 -136.6941 -8.2685 -12.6631 1.5074

JOB |

Energies

Energy Value Units
SCF Done: -1015.73607042 Eh
Zero-point correction 0.355807 Eh
Thermal correction to Energy 0.378470 Eh
Thermal correction to Enthalpy 0.379414 Eh
Thermal correction to Gibbs Free Energy 0.302549 Eh
Sum of electronic and zero-point Energies -1015.380263 Eh
Sum of electronic and thermal Energies -1015.357601 Eh
Sum of electronic and thermal Enthalpies -1015.356657 Eh
Sum of electronic and thermal Free Energies -1015.433521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0040 4.3065 1.2333 8.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2005 -133.7033 -132.0866 -15.3063 0.1176 -4.5259

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