GENERAL INFO

Title: 000101709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82497
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: -555.221577823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7647 0.9491 0.8004 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7770 -66.7701 -73.1552 -7.1801 0.2474 -1.1465

JOB |

Energies

Energy Value Units
SCF Done: -555.221684723 Eh
Zero-point correction 0.207892 Eh
Thermal correction to Energy 0.218774 Eh
Thermal correction to Enthalpy 0.219718 Eh
Thermal correction to Gibbs Free Energy 0.171488 Eh
Sum of electronic and zero-point Energies -555.013793 Eh
Sum of electronic and thermal Energies -555.002911 Eh
Sum of electronic and thermal Enthalpies -555.001967 Eh
Sum of electronic and thermal Free Energies -555.050197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7133 -0.8277 1.0649 3.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8659 -66.6765 -73.5368 -7.2816 0.9006 0.6181

Report data Creative Commons License
This HTML file Creative Commons License