GENERAL INFO

Title: 000028236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18018
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: -746.843907951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3378 -1.3776 1.1895 1.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6756 -81.6882 -97.2944 -2.5124 9.0938 2.5828

JOB |

Energies

Energy Value Units
SCF Done: -746.843882663 Eh
Zero-point correction 0.269489 Eh
Thermal correction to Energy 0.286237 Eh
Thermal correction to Enthalpy 0.287181 Eh
Thermal correction to Gibbs Free Energy 0.225502 Eh
Sum of electronic and zero-point Energies -746.574394 Eh
Sum of electronic and thermal Energies -746.557646 Eh
Sum of electronic and thermal Enthalpies -746.556702 Eh
Sum of electronic and thermal Free Energies -746.618381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3124 1.3624 1.2133 1.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1040 -81.3300 -98.5305 -2.1524 -8.5821 -1.8811

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