GENERAL INFO

Title: 000091101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59291
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: -518.123472365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -1.1558 -1.1584 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7039 -69.1108 -72.5132 1.0538 -2.0323 -1.6366

JOB |

Energies

Energy Value Units
SCF Done: -518.123465275 Eh
Zero-point correction 0.210788 Eh
Thermal correction to Energy 0.221018 Eh
Thermal correction to Enthalpy 0.221963 Eh
Thermal correction to Gibbs Free Energy 0.174287 Eh
Sum of electronic and zero-point Energies -517.912677 Eh
Sum of electronic and thermal Energies -517.902447 Eh
Sum of electronic and thermal Enthalpies -517.901503 Eh
Sum of electronic and thermal Free Energies -517.949179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4453 1.1597 -1.1668 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0987 -69.0871 -72.5842 1.1424 1.8410 1.6070

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