GENERAL INFO

Title: 000071708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -746.933102348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3561 4.3224 -1.2172 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0987 -95.8375 -96.7275 -3.1360 -0.3359 0.1153

JOB |

Energies

Energy Value Units
SCF Done: -746.933107710 Eh
Zero-point correction 0.269838 Eh
Thermal correction to Energy 0.287048 Eh
Thermal correction to Enthalpy 0.287992 Eh
Thermal correction to Gibbs Free Energy 0.224496 Eh
Sum of electronic and zero-point Energies -746.663270 Eh
Sum of electronic and thermal Energies -746.646060 Eh
Sum of electronic and thermal Enthalpies -746.645116 Eh
Sum of electronic and thermal Free Energies -746.708612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5032 -4.3021 -0.9706 5.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5425 -96.5956 -96.6169 -2.3655 0.5287 0.0848

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