GENERAL INFO

Title: 000003153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.298128287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4853 3.6564 -0.5475 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2434 -66.2878 -78.5021 5.0717 2.4843 -0.0833

JOB |

Energies

Energy Value Units
SCF Done: -593.298125619 Eh
Zero-point correction 0.213643 Eh
Thermal correction to Energy 0.225729 Eh
Thermal correction to Enthalpy 0.226674 Eh
Thermal correction to Gibbs Free Energy 0.176435 Eh
Sum of electronic and zero-point Energies -593.084483 Eh
Sum of electronic and thermal Energies -593.072396 Eh
Sum of electronic and thermal Enthalpies -593.071452 Eh
Sum of electronic and thermal Free Energies -593.121690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4963 -3.6563 0.5384 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2675 -66.5061 -78.5451 -5.1984 -2.4934 -0.0519

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