GENERAL INFO

Title: 000104658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 4
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: -860.108673928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0911 -4.6954 -2.1941 6.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1279 -99.6314 -112.1656 13.5660 3.1577 -6.4622

JOB |

Energies

Energy Value Units
SCF Done: -860.108631594 Eh
Zero-point correction 0.283285 Eh
Thermal correction to Energy 0.300741 Eh
Thermal correction to Enthalpy 0.301685 Eh
Thermal correction to Gibbs Free Energy 0.237605 Eh
Sum of electronic and zero-point Energies -859.825347 Eh
Sum of electronic and thermal Energies -859.807891 Eh
Sum of electronic and thermal Enthalpies -859.806947 Eh
Sum of electronic and thermal Free Energies -859.871027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9451 5.1576 1.0665 6.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0178 -102.3588 -109.0938 -13.6117 -0.1969 -9.1721

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