GENERAL INFO

Title: 000037525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25458
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: -899.375433102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7811 -0.2880 1.7434 3.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6601 -89.1706 -118.2056 -9.1937 5.1630 -2.2943

JOB |

Energies

Energy Value Units
SCF Done: -899.375452128 Eh
Zero-point correction 0.308818 Eh
Thermal correction to Energy 0.328512 Eh
Thermal correction to Enthalpy 0.329457 Eh
Thermal correction to Gibbs Free Energy 0.259339 Eh
Sum of electronic and zero-point Energies -899.066634 Eh
Sum of electronic and thermal Energies -899.046940 Eh
Sum of electronic and thermal Enthalpies -899.045995 Eh
Sum of electronic and thermal Free Energies -899.116113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7942 0.0088 -1.7463 3.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8455 -91.8300 -118.4061 12.2421 -4.4587 -0.4970

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