GENERAL INFO

Title: 000015083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8970
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: -671.757904185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8261 -0.3815 -0.5590 2.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7051 -85.2936 -92.4545 4.1455 0.6546 0.8482

JOB |

Energies

Energy Value Units
SCF Done: -671.757911961 Eh
Zero-point correction 0.268824 Eh
Thermal correction to Energy 0.283319 Eh
Thermal correction to Enthalpy 0.284263 Eh
Thermal correction to Gibbs Free Energy 0.226437 Eh
Sum of electronic and zero-point Energies -671.489088 Eh
Sum of electronic and thermal Energies -671.474593 Eh
Sum of electronic and thermal Enthalpies -671.473649 Eh
Sum of electronic and thermal Free Energies -671.531475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8221 0.2920 0.6301 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6154 -85.5656 -92.3547 -3.8987 -0.9342 1.1476

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