GENERAL INFO

Title: 000129904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 8
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: -1160.73693247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5091 3.9319 -0.0516 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6318 -127.5917 -126.0829 8.2532 0.9733 9.8439

JOB |

Energies

Energy Value Units
SCF Done: -1160.73694087 Eh
Zero-point correction 0.299373 Eh
Thermal correction to Energy 0.320797 Eh
Thermal correction to Enthalpy 0.321742 Eh
Thermal correction to Gibbs Free Energy 0.248519 Eh
Sum of electronic and zero-point Energies -1160.437568 Eh
Sum of electronic and thermal Energies -1160.416143 Eh
Sum of electronic and thermal Enthalpies -1160.415199 Eh
Sum of electronic and thermal Free Energies -1160.488422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5523 -3.9152 0.0460 4.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7857 -127.7128 -125.6773 8.0236 -0.9034 -9.9851

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