GENERAL INFO

Title: 000169763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -786.072556494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2579 2.4167 -1.2930 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3812 -82.7034 -104.6615 2.8224 -6.3780 1.6337

JOB |

Energies

Energy Value Units
SCF Done: -786.072543804 Eh
Zero-point correction 0.297005 Eh
Thermal correction to Energy 0.315613 Eh
Thermal correction to Enthalpy 0.316557 Eh
Thermal correction to Gibbs Free Energy 0.248790 Eh
Sum of electronic and zero-point Energies -785.775539 Eh
Sum of electronic and thermal Energies -785.756931 Eh
Sum of electronic and thermal Enthalpies -785.755987 Eh
Sum of electronic and thermal Free Energies -785.823754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 -2.4533 1.2293 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4808 -83.0169 -104.4820 -3.1785 6.3728 2.1875

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