GENERAL INFO

Title: 000095946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64695
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: -632.574351685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6316 -2.0695 0.0094 5.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6934 -82.3045 -87.2339 8.0148 -0.1075 0.0299

JOB |

Energies

Energy Value Units
SCF Done: -632.574356298 Eh
Zero-point correction 0.240133 Eh
Thermal correction to Energy 0.254740 Eh
Thermal correction to Enthalpy 0.255685 Eh
Thermal correction to Gibbs Free Energy 0.196787 Eh
Sum of electronic and zero-point Energies -632.334223 Eh
Sum of electronic and thermal Energies -632.319616 Eh
Sum of electronic and thermal Enthalpies -632.318672 Eh
Sum of electronic and thermal Free Energies -632.377570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6197 2.1017 -0.0288 5.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4751 -82.4073 -87.2327 8.3586 0.0655 -0.0396

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