GENERAL INFO

Title: 000091434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59099
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: -1048.41468842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1561 0.7590 -1.9015 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1521 -127.3854 -136.1154 -14.7924 9.6432 0.9008

JOB |

Energies

Energy Value Units
SCF Done: -1048.41468500 Eh
Zero-point correction 0.294081 Eh
Thermal correction to Energy 0.315117 Eh
Thermal correction to Enthalpy 0.316061 Eh
Thermal correction to Gibbs Free Energy 0.241160 Eh
Sum of electronic and zero-point Energies -1048.120604 Eh
Sum of electronic and thermal Energies -1048.099568 Eh
Sum of electronic and thermal Enthalpies -1048.098624 Eh
Sum of electronic and thermal Free Energies -1048.173525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9107 -0.8613 -1.9896 2.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6618 -128.8779 -135.7692 -7.9172 14.6044 -5.5382

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