GENERAL INFO

Title: 000209360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.212804196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4399 -0.8365 -0.0074 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4913 -60.2451 -76.5600 5.4756 0.0210 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -555.212776555 Eh
Zero-point correction 0.205397 Eh
Thermal correction to Energy 0.218313 Eh
Thermal correction to Enthalpy 0.219257 Eh
Thermal correction to Gibbs Free Energy 0.166619 Eh
Sum of electronic and zero-point Energies -555.007379 Eh
Sum of electronic and thermal Energies -554.994464 Eh
Sum of electronic and thermal Enthalpies -554.993520 Eh
Sum of electronic and thermal Free Energies -555.046157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4741 -0.7288 0.0069 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7927 -59.7360 -76.5596 -5.7408 0.0101 0.0132

Report data Creative Commons License
This HTML file Creative Commons License