GENERAL INFO

Title: 000023397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16093
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: -631.345753669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8723 2.2700 1.6998 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7820 -82.1183 -84.8645 1.8581 -9.3652 5.4561

JOB |

Energies

Energy Value Units
SCF Done: -631.345741746 Eh
Zero-point correction 0.217798 Eh
Thermal correction to Energy 0.231677 Eh
Thermal correction to Enthalpy 0.232621 Eh
Thermal correction to Gibbs Free Energy 0.174868 Eh
Sum of electronic and zero-point Energies -631.127943 Eh
Sum of electronic and thermal Energies -631.114064 Eh
Sum of electronic and thermal Enthalpies -631.113120 Eh
Sum of electronic and thermal Free Energies -631.170874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8694 -2.5335 -1.2808 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7114 -80.6865 -86.2226 -0.7835 9.2083 4.7181

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