GENERAL INFO

Title: 000026182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.466067455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 1.0966 -0.0013 1.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6519 -85.6532 -85.9925 -6.4061 -0.0098 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -668.466067372 Eh
Zero-point correction 0.216183 Eh
Thermal correction to Energy 0.229545 Eh
Thermal correction to Enthalpy 0.230489 Eh
Thermal correction to Gibbs Free Energy 0.175387 Eh
Sum of electronic and zero-point Energies -668.249885 Eh
Sum of electronic and thermal Energies -668.236522 Eh
Sum of electronic and thermal Enthalpies -668.235578 Eh
Sum of electronic and thermal Free Energies -668.290681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0592 -1.0967 -0.0005 1.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6203 -85.6773 -85.9925 -6.1838 0.0039 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License