GENERAL INFO

Title: 000096694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -631.346088511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 -2.1683 0.6360 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2164 -68.9630 -85.2798 -17.0876 3.5203 -1.3654

JOB |

Energies

Energy Value Units
SCF Done: -631.346098436 Eh
Zero-point correction 0.215633 Eh
Thermal correction to Energy 0.230039 Eh
Thermal correction to Enthalpy 0.230983 Eh
Thermal correction to Gibbs Free Energy 0.172807 Eh
Sum of electronic and zero-point Energies -631.130466 Eh
Sum of electronic and thermal Energies -631.116059 Eh
Sum of electronic and thermal Enthalpies -631.115115 Eh
Sum of electronic and thermal Free Energies -631.173291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 -2.1735 -0.6696 2.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0436 -70.1953 -85.3065 17.5872 3.8088 1.3055

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