GENERAL INFO

Title: 000161355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 7
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: -1123.55950823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7605 -2.9592 1.6055 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8798 -130.7893 -144.8518 23.6461 -4.7490 -2.5085

JOB |

Energies

Energy Value Units
SCF Done: -1123.55947669 Eh
Zero-point correction 0.297413 Eh
Thermal correction to Energy 0.319674 Eh
Thermal correction to Enthalpy 0.320618 Eh
Thermal correction to Gibbs Free Energy 0.243512 Eh
Sum of electronic and zero-point Energies -1123.262063 Eh
Sum of electronic and thermal Energies -1123.239803 Eh
Sum of electronic and thermal Enthalpies -1123.238859 Eh
Sum of electronic and thermal Free Energies -1123.315965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 0.8704 -3.2651 3.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7502 -137.0327 -137.6443 -17.6633 18.3607 -8.0320

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