GENERAL INFO

Title: 000191340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115202
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: -632.522324285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3224 -0.1021 0.2290 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1525 -88.2986 -75.6100 1.3846 12.0599 -5.4344

JOB |

Energies

Energy Value Units
SCF Done: -632.522258843 Eh
Zero-point correction 0.241207 Eh
Thermal correction to Energy 0.254276 Eh
Thermal correction to Enthalpy 0.255220 Eh
Thermal correction to Gibbs Free Energy 0.201564 Eh
Sum of electronic and zero-point Energies -632.281052 Eh
Sum of electronic and thermal Energies -632.267983 Eh
Sum of electronic and thermal Enthalpies -632.267038 Eh
Sum of electronic and thermal Free Energies -632.320695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3196 -0.1648 -0.2057 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9700 -83.2122 -81.1264 3.0623 11.7376 8.2789

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