GENERAL INFO

Title: 000056535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36392
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: -746.930959864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4031 -4.4309 -0.8640 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5880 -94.0531 -96.7422 -0.6556 6.9580 -1.2391

JOB |

Energies

Energy Value Units
SCF Done: -746.930963423 Eh
Zero-point correction 0.271475 Eh
Thermal correction to Energy 0.288756 Eh
Thermal correction to Enthalpy 0.289700 Eh
Thermal correction to Gibbs Free Energy 0.224060 Eh
Sum of electronic and zero-point Energies -746.659488 Eh
Sum of electronic and thermal Energies -746.642208 Eh
Sum of electronic and thermal Enthalpies -746.641263 Eh
Sum of electronic and thermal Free Energies -746.706903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3919 -4.4266 -0.9036 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9498 -94.9683 -97.0156 -0.9039 6.1699 -1.0516

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