GENERAL INFO

Title: 000024515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16680
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: -632.580436120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3063 0.1019 0.0260 0.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4668 -80.0855 -87.3152 -4.6721 -1.8098 1.5923

JOB |

Energies

Energy Value Units
SCF Done: -632.580427242 Eh
Zero-point correction 0.240171 Eh
Thermal correction to Energy 0.254455 Eh
Thermal correction to Enthalpy 0.255399 Eh
Thermal correction to Gibbs Free Energy 0.198035 Eh
Sum of electronic and zero-point Energies -632.340256 Eh
Sum of electronic and thermal Energies -632.325973 Eh
Sum of electronic and thermal Enthalpies -632.325029 Eh
Sum of electronic and thermal Free Energies -632.382393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 -0.1081 -0.0198 0.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2229 -80.1231 -87.4101 4.4620 1.8076 1.2961

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