GENERAL INFO

Title: 000056432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36468
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: -899.378253514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3554 -3.0268 0.9631 3.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9315 -118.7766 -112.5986 -15.3948 -0.7624 -2.3373

JOB |

Energies

Energy Value Units
SCF Done: -899.378265429 Eh
Zero-point correction 0.307645 Eh
Thermal correction to Energy 0.327943 Eh
Thermal correction to Enthalpy 0.328887 Eh
Thermal correction to Gibbs Free Energy 0.255363 Eh
Sum of electronic and zero-point Energies -899.070620 Eh
Sum of electronic and thermal Energies -899.050323 Eh
Sum of electronic and thermal Enthalpies -899.049378 Eh
Sum of electronic and thermal Free Energies -899.122902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4184 -2.9737 0.9724 3.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1474 -119.7834 -112.5982 -14.9604 -0.9978 -1.7397

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