GENERAL INFO

Title: 000025887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17297
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: -706.416170901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8390 0.5530 -0.9540 3.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7072 -82.3895 -90.2051 11.5234 8.6526 -5.3298

JOB |

Energies

Energy Value Units
SCF Done: -706.416170138 Eh
Zero-point correction 0.218209 Eh
Thermal correction to Energy 0.234358 Eh
Thermal correction to Enthalpy 0.235302 Eh
Thermal correction to Gibbs Free Energy 0.173611 Eh
Sum of electronic and zero-point Energies -706.197961 Eh
Sum of electronic and thermal Energies -706.181812 Eh
Sum of electronic and thermal Enthalpies -706.180868 Eh
Sum of electronic and thermal Free Energies -706.242559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7995 0.3403 1.1487 3.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5976 -75.6848 -90.0503 -4.4443 -9.4168 -0.0829

Report data Creative Commons License
This HTML file Creative Commons License