GENERAL INFO

Title: 000281511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175823
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: -746.903993320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 1.7067 1.2318 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9586 -103.7599 -95.7334 -3.0823 2.5584 -5.8672

JOB |

Energies

Energy Value Units
SCF Done: -746.903946008 Eh
Zero-point correction 0.273283 Eh
Thermal correction to Energy 0.288908 Eh
Thermal correction to Enthalpy 0.289852 Eh
Thermal correction to Gibbs Free Energy 0.229256 Eh
Sum of electronic and zero-point Energies -746.630663 Eh
Sum of electronic and thermal Energies -746.615038 Eh
Sum of electronic and thermal Enthalpies -746.614094 Eh
Sum of electronic and thermal Free Energies -746.674690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4993 1.8973 0.8903 2.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6527 -105.2976 -93.9178 -2.3420 2.6507 -3.7725

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