GENERAL INFO

Title: 000066874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39061
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: -593.314771758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0782 -5.1979 0.0072 5.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0247 -73.9567 -80.8568 3.6305 -0.0253 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -593.314767384 Eh
Zero-point correction 0.211449 Eh
Thermal correction to Energy 0.223847 Eh
Thermal correction to Enthalpy 0.224791 Eh
Thermal correction to Gibbs Free Energy 0.172112 Eh
Sum of electronic and zero-point Energies -593.103318 Eh
Sum of electronic and thermal Energies -593.090920 Eh
Sum of electronic and thermal Enthalpies -593.089976 Eh
Sum of electronic and thermal Free Energies -593.142656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 5.1971 0.0020 5.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1169 -74.0180 -80.8566 4.4233 0.0196 -0.0070

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