GENERAL INFO

Title: 000087998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56808
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: -706.478653557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0560 -2.0309 -0.1860 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5983 -96.3712 -83.2159 3.0878 -4.4183 -0.3706

JOB |

Energies

Energy Value Units
SCF Done: -706.478660779 Eh
Zero-point correction 0.219994 Eh
Thermal correction to Energy 0.234993 Eh
Thermal correction to Enthalpy 0.235937 Eh
Thermal correction to Gibbs Free Energy 0.174506 Eh
Sum of electronic and zero-point Energies -706.258667 Eh
Sum of electronic and thermal Energies -706.243668 Eh
Sum of electronic and thermal Enthalpies -706.242723 Eh
Sum of electronic and thermal Free Energies -706.304154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9312 1.3021 -1.6474 2.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3019 -89.0293 -90.5072 5.9527 -0.6360 6.2885

Report data Creative Commons License
This HTML file Creative Commons License