GENERAL INFO

Title: 000225310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
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: -671.832839396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9232 0.1517 -0.9615 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1497 -106.7900 -86.6999 -1.2628 4.2601 -3.0472

JOB |

Energies

Energy Value Units
SCF Done: -671.832821133 Eh
Zero-point correction 0.272581 Eh
Thermal correction to Energy 0.285784 Eh
Thermal correction to Enthalpy 0.286728 Eh
Thermal correction to Gibbs Free Energy 0.231307 Eh
Sum of electronic and zero-point Energies -671.560240 Eh
Sum of electronic and thermal Energies -671.547038 Eh
Sum of electronic and thermal Enthalpies -671.546093 Eh
Sum of electronic and thermal Free Energies -671.601514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9251 -0.0858 0.9679 1.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0757 -107.1367 -86.4052 -0.7302 4.3455 -1.5345

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