GENERAL INFO

Title: 000121622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -898.082559512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4732 4.2363 2.9373 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8139 -94.2434 -125.3616 -17.5523 -27.4400 0.3167

JOB |

Energies

Energy Value Units
SCF Done: -898.082546732 Eh
Zero-point correction 0.282345 Eh
Thermal correction to Energy 0.303684 Eh
Thermal correction to Enthalpy 0.304629 Eh
Thermal correction to Gibbs Free Energy 0.229423 Eh
Sum of electronic and zero-point Energies -897.800202 Eh
Sum of electronic and thermal Energies -897.778862 Eh
Sum of electronic and thermal Enthalpies -897.777918 Eh
Sum of electronic and thermal Free Energies -897.853124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6298 2.9029 -3.6609 5.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0422 -103.5329 -123.6979 6.4152 -30.3464 4.1684

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