GENERAL INFO

Title: 000155712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 2
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: -671.798372020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 -3.4251 2.3242 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5744 -89.3150 -89.1159 -11.1400 0.6371 4.1360

JOB |

Energies

Energy Value Units
SCF Done: -671.798371556 Eh
Zero-point correction 0.267632 Eh
Thermal correction to Energy 0.283567 Eh
Thermal correction to Enthalpy 0.284511 Eh
Thermal correction to Gibbs Free Energy 0.223644 Eh
Sum of electronic and zero-point Energies -671.530739 Eh
Sum of electronic and thermal Energies -671.514805 Eh
Sum of electronic and thermal Enthalpies -671.513861 Eh
Sum of electronic and thermal Free Energies -671.574727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2041 3.3167 2.4510 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0619 -89.7650 -89.7688 -11.2426 -0.4735 -4.2482

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