GENERAL INFO

Title: 000186939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -899.362778817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7254 3.6193 -0.9573 4.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9762 -111.4246 -118.0901 0.9601 2.0154 -6.0133

JOB |

Energies

Energy Value Units
SCF Done: -899.362772835 Eh
Zero-point correction 0.307151 Eh
Thermal correction to Energy 0.327920 Eh
Thermal correction to Enthalpy 0.328865 Eh
Thermal correction to Gibbs Free Energy 0.254444 Eh
Sum of electronic and zero-point Energies -899.055622 Eh
Sum of electronic and thermal Energies -899.034852 Eh
Sum of electronic and thermal Enthalpies -899.033908 Eh
Sum of electronic and thermal Free Energies -899.108329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7889 -3.6935 0.1495 4.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8926 -110.1683 -120.8729 1.2904 -1.6729 3.0512

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