GENERAL INFO

Title: 000016304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.181841994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 3.8224 0.0335 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1389 -68.9005 -75.0717 9.9640 -0.0823 -0.0537

JOB |

Energies

Energy Value Units
SCF Done: -518.181855451 Eh
Zero-point correction 0.206408 Eh
Thermal correction to Energy 0.218333 Eh
Thermal correction to Enthalpy 0.219277 Eh
Thermal correction to Gibbs Free Energy 0.167714 Eh
Sum of electronic and zero-point Energies -517.975447 Eh
Sum of electronic and thermal Energies -517.963523 Eh
Sum of electronic and thermal Enthalpies -517.962578 Eh
Sum of electronic and thermal Free Energies -518.014142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7364 3.7666 0.0303 3.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2552 -70.8490 -75.0720 8.8899 -0.1049 -0.0496

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