GENERAL INFO

Title: 000104541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87174
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: -899.165464709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1919 0.0881 -2.4643 2.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0977 -103.5499 -118.1821 1.6625 2.2720 4.5790

JOB |

Energies

Energy Value Units
SCF Done: -899.165504888 Eh
Zero-point correction 0.295580 Eh
Thermal correction to Energy 0.314402 Eh
Thermal correction to Enthalpy 0.315347 Eh
Thermal correction to Gibbs Free Energy 0.245336 Eh
Sum of electronic and zero-point Energies -898.869925 Eh
Sum of electronic and thermal Energies -898.851103 Eh
Sum of electronic and thermal Enthalpies -898.850158 Eh
Sum of electronic and thermal Free Energies -898.920169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1339 -0.4114 -2.4589 2.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9454 -104.9353 -118.0377 3.4488 -3.3834 -4.5734

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