GENERAL INFO

Title: 000088510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56441
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: -632.560237658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4472 -5.1032 -0.1147 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7236 -80.7922 -86.8473 12.2288 -0.4182 0.2074

JOB |

Energies

Energy Value Units
SCF Done: -632.560238500 Eh
Zero-point correction 0.239275 Eh
Thermal correction to Energy 0.253232 Eh
Thermal correction to Enthalpy 0.254177 Eh
Thermal correction to Gibbs Free Energy 0.197481 Eh
Sum of electronic and zero-point Energies -632.320964 Eh
Sum of electronic and thermal Energies -632.307006 Eh
Sum of electronic and thermal Enthalpies -632.306062 Eh
Sum of electronic and thermal Free Energies -632.362757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4268 -5.1102 0.0139 5.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7904 -81.0640 -86.8726 -12.5324 0.1103 0.0033

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