GENERAL INFO

Title: 000283552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178383
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: -671.825378573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6107 2.3197 -0.0277 6.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7556 -89.3447 -93.6142 8.2533 -0.0393 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -671.825390478 Eh
Zero-point correction 0.268110 Eh
Thermal correction to Energy 0.284054 Eh
Thermal correction to Enthalpy 0.284998 Eh
Thermal correction to Gibbs Free Energy 0.222995 Eh
Sum of electronic and zero-point Energies -671.557280 Eh
Sum of electronic and thermal Energies -671.541337 Eh
Sum of electronic and thermal Enthalpies -671.540392 Eh
Sum of electronic and thermal Free Energies -671.602396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5931 2.3621 -0.0001 6.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8544 -89.4568 -93.6141 -8.7102 0.0015 -0.0017

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