GENERAL INFO

Title: 000003282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.054120991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 1.9317 -3.1510 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7259 -60.2387 -76.7539 -9.0132 0.1716 8.9583

JOB |

Energies

Energy Value Units
SCF Done: -554.054150734 Eh
Zero-point correction 0.184210 Eh
Thermal correction to Energy 0.195995 Eh
Thermal correction to Enthalpy 0.196939 Eh
Thermal correction to Gibbs Free Energy 0.145876 Eh
Sum of electronic and zero-point Energies -553.869941 Eh
Sum of electronic and thermal Energies -553.858155 Eh
Sum of electronic and thermal Enthalpies -553.857211 Eh
Sum of electronic and thermal Free Energies -553.908274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 -2.3603 3.0078 3.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8206 -65.5740 -74.1186 7.5595 2.8335 8.2327

Report data Creative Commons License
This HTML file Creative Commons License