GENERAL INFO

Title: 000129870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66926
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: -632.513097400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4320 -0.4470 1.0079 1.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5204 -80.2248 -87.0532 7.3476 -4.5898 -0.2821

JOB |

Energies

Energy Value Units
SCF Done: -632.513092188 Eh
Zero-point correction 0.239971 Eh
Thermal correction to Energy 0.253181 Eh
Thermal correction to Enthalpy 0.254125 Eh
Thermal correction to Gibbs Free Energy 0.199326 Eh
Sum of electronic and zero-point Energies -632.273122 Eh
Sum of electronic and thermal Energies -632.259911 Eh
Sum of electronic and thermal Enthalpies -632.258967 Eh
Sum of electronic and thermal Free Energies -632.313766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4570 -0.4367 1.0013 1.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2167 -80.4327 -87.2380 7.2103 -4.2715 -0.1394

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