GENERAL INFO

Title: 000213062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.957112718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1912 2.8229 -1.7163 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3843 -101.8077 -89.7434 -6.6604 -1.3912 -4.7250

JOB |

Energies

Energy Value Units
SCF Done: -746.957054005 Eh
Zero-point correction 0.272627 Eh
Thermal correction to Energy 0.289469 Eh
Thermal correction to Enthalpy 0.290413 Eh
Thermal correction to Gibbs Free Energy 0.225069 Eh
Sum of electronic and zero-point Energies -746.684427 Eh
Sum of electronic and thermal Energies -746.667585 Eh
Sum of electronic and thermal Enthalpies -746.666641 Eh
Sum of electronic and thermal Free Energies -746.731985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0979 0.6430 -3.2446 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4560 -99.0321 -91.9685 -6.1658 3.3557 6.0781

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