GENERAL INFO

Title: 000272023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171587
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: -746.859268919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6887 -1.3424 -3.8373 6.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1570 -92.0305 -105.3893 17.2609 4.3434 3.0497

JOB |

Energies

Energy Value Units
SCF Done: -746.859244555 Eh
Zero-point correction 0.267532 Eh
Thermal correction to Energy 0.285581 Eh
Thermal correction to Enthalpy 0.286525 Eh
Thermal correction to Gibbs Free Energy 0.219562 Eh
Sum of electronic and zero-point Energies -746.591712 Eh
Sum of electronic and thermal Energies -746.573664 Eh
Sum of electronic and thermal Enthalpies -746.572719 Eh
Sum of electronic and thermal Free Energies -746.639682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9884 -3.9193 -2.6906 6.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4399 -107.4076 -104.0961 12.5067 6.3156 2.5554

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