GENERAL INFO

Title: 000119033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 6
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: -1048.41489951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7800 3.8225 -4.7040 6.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2276 -123.8329 -133.9645 -1.1972 14.3740 0.3697

JOB |

Energies

Energy Value Units
SCF Done: -1048.41486965 Eh
Zero-point correction 0.294199 Eh
Thermal correction to Energy 0.315166 Eh
Thermal correction to Enthalpy 0.316110 Eh
Thermal correction to Gibbs Free Energy 0.241393 Eh
Sum of electronic and zero-point Energies -1048.120670 Eh
Sum of electronic and thermal Energies -1048.099704 Eh
Sum of electronic and thermal Enthalpies -1048.098759 Eh
Sum of electronic and thermal Free Energies -1048.173477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1656 -0.7301 -5.8899 6.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4974 -127.2619 -130.3057 6.0728 -14.1542 4.5047

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