GENERAL INFO

Title: 000083986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.573097894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7854 0.6156 0.5714 1.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3422 -75.4410 -85.9999 -10.4945 -1.0349 1.9219

JOB |

Energies

Energy Value Units
SCF Done: -632.573067987 Eh
Zero-point correction 0.239818 Eh
Thermal correction to Energy 0.254521 Eh
Thermal correction to Enthalpy 0.255465 Eh
Thermal correction to Gibbs Free Energy 0.196510 Eh
Sum of electronic and zero-point Energies -632.333250 Eh
Sum of electronic and thermal Energies -632.318547 Eh
Sum of electronic and thermal Enthalpies -632.317603 Eh
Sum of electronic and thermal Free Energies -632.376558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8110 0.5617 0.5903 1.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8064 -76.9146 -86.0146 -10.1543 -1.5248 2.0213

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