GENERAL INFO

Title: 000216154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126874
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: -670.599405465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7477 -0.9922 1.4390 4.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5243 -88.3508 -90.5110 -11.8485 -8.4909 0.2953

JOB |

Energies

Energy Value Units
SCF Done: -670.599394795 Eh
Zero-point correction 0.244474 Eh
Thermal correction to Energy 0.259805 Eh
Thermal correction to Enthalpy 0.260749 Eh
Thermal correction to Gibbs Free Energy 0.199125 Eh
Sum of electronic and zero-point Energies -670.354921 Eh
Sum of electronic and thermal Energies -670.339590 Eh
Sum of electronic and thermal Enthalpies -670.338645 Eh
Sum of electronic and thermal Free Energies -670.400270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 0.5252 -2.3753 4.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1005 -87.8620 -88.6268 13.3990 5.0938 2.6515

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