GENERAL INFO

Title: 000104594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87108
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: -899.391401643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 -3.2595 0.0005 3.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0877 -101.4306 -123.0036 0.0512 -8.7341 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -899.391422202 Eh
Zero-point correction 0.309203 Eh
Thermal correction to Energy 0.329768 Eh
Thermal correction to Enthalpy 0.330713 Eh
Thermal correction to Gibbs Free Energy 0.254059 Eh
Sum of electronic and zero-point Energies -899.082219 Eh
Sum of electronic and thermal Energies -899.061654 Eh
Sum of electronic and thermal Enthalpies -899.060710 Eh
Sum of electronic and thermal Free Energies -899.137363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -3.2593 -0.0032 3.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3639 -101.7942 -122.7273 0.0368 -9.1462 0.0307

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