GENERAL INFO

Title: 000033857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21582
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: -706.473235986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 4.1408 -1.8721 4.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7018 -88.4437 -93.5425 4.4555 -5.8494 -3.7700

JOB |

Energies

Energy Value Units
SCF Done: -706.473222060 Eh
Zero-point correction 0.217599 Eh
Thermal correction to Energy 0.233577 Eh
Thermal correction to Enthalpy 0.234521 Eh
Thermal correction to Gibbs Free Energy 0.171476 Eh
Sum of electronic and zero-point Energies -706.255623 Eh
Sum of electronic and thermal Energies -706.239645 Eh
Sum of electronic and thermal Enthalpies -706.238701 Eh
Sum of electronic and thermal Free Energies -706.301746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 -4.2886 -1.6104 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1830 -87.4498 -94.0412 5.2485 4.9070 3.7230

Report data Creative Commons License
This HTML file Creative Commons License