GENERAL INFO

Title: 000060952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -860.167879347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 -0.0072 0.7085 2.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9291 -104.7071 -108.9698 -5.5635 -0.8671 0.6883

JOB |

Energies

Energy Value Units
SCF Done: -860.167875421 Eh
Zero-point correction 0.280496 Eh
Thermal correction to Energy 0.299564 Eh
Thermal correction to Enthalpy 0.300508 Eh
Thermal correction to Gibbs Free Energy 0.230431 Eh
Sum of electronic and zero-point Energies -859.887380 Eh
Sum of electronic and thermal Energies -859.868311 Eh
Sum of electronic and thermal Enthalpies -859.867367 Eh
Sum of electronic and thermal Free Energies -859.937444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7780 -0.2043 0.6304 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6701 -107.5602 -106.8915 -1.1277 -3.8339 1.8063

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