GENERAL INFO

Title: 000007078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3
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: -706.507886772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5272 -3.0801 1.2094 3.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7033 -89.2403 -90.2697 -1.8803 -4.4369 2.1464

JOB |

Energies

Energy Value Units
SCF Done: -706.507894493 Eh
Zero-point correction 0.220714 Eh
Thermal correction to Energy 0.235715 Eh
Thermal correction to Enthalpy 0.236659 Eh
Thermal correction to Gibbs Free Energy 0.177231 Eh
Sum of electronic and zero-point Energies -706.287180 Eh
Sum of electronic and thermal Energies -706.272180 Eh
Sum of electronic and thermal Enthalpies -706.271235 Eh
Sum of electronic and thermal Free Energies -706.330664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 3.1370 -0.1708 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8836 -90.6803 -89.3226 5.4766 0.8380 -0.8051

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