GENERAL INFO

Title: 000246569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.623622621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0662 1.1481 1.1136 2.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0099 -87.9947 -92.7655 0.6174 3.4731 -7.9554

JOB |

Energies

Energy Value Units
SCF Done: -670.623582910 Eh
Zero-point correction 0.244741 Eh
Thermal correction to Energy 0.259993 Eh
Thermal correction to Enthalpy 0.260937 Eh
Thermal correction to Gibbs Free Energy 0.198123 Eh
Sum of electronic and zero-point Energies -670.378842 Eh
Sum of electronic and thermal Energies -670.363590 Eh
Sum of electronic and thermal Enthalpies -670.362646 Eh
Sum of electronic and thermal Free Energies -670.425460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9454 -1.0667 -1.3812 2.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6853 -83.9492 -96.6661 1.7775 -3.0402 -6.1239

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