GENERAL INFO

Title: 000037566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -671.777266701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8090 1.8707 1.7186 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0381 -89.7474 -88.8542 -1.8708 -2.9955 -4.1308

JOB |

Energies

Energy Value Units
SCF Done: -671.777242022 Eh
Zero-point correction 0.266882 Eh
Thermal correction to Energy 0.281984 Eh
Thermal correction to Enthalpy 0.282928 Eh
Thermal correction to Gibbs Free Energy 0.221182 Eh
Sum of electronic and zero-point Energies -671.510360 Eh
Sum of electronic and thermal Energies -671.495258 Eh
Sum of electronic and thermal Enthalpies -671.494314 Eh
Sum of electronic and thermal Free Energies -671.556060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8150 -2.2674 -1.1405 2.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5742 -91.1867 -86.8701 1.9650 1.9423 -3.2473

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