GENERAL INFO

Title: 000133862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68120
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: -898.216111670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 0.5641 -0.7431 0.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4668 -100.6194 -120.2229 -2.9482 5.4700 -11.9300

JOB |

Energies

Energy Value Units
SCF Done: -898.216123345 Eh
Zero-point correction 0.285817 Eh
Thermal correction to Energy 0.305509 Eh
Thermal correction to Enthalpy 0.306453 Eh
Thermal correction to Gibbs Free Energy 0.234392 Eh
Sum of electronic and zero-point Energies -897.930307 Eh
Sum of electronic and thermal Energies -897.910614 Eh
Sum of electronic and thermal Enthalpies -897.909670 Eh
Sum of electronic and thermal Free Energies -897.981731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 0.6170 0.7007 0.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4368 -98.9446 -121.9757 3.4519 5.0349 10.3229

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