GENERAL INFO

Title: 000089013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3
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: -706.499178641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6890 -0.9993 2.2091 2.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8124 -90.4676 -93.4964 -10.6517 2.4092 3.6217

JOB |

Energies

Energy Value Units
SCF Done: -706.499146753 Eh
Zero-point correction 0.219126 Eh
Thermal correction to Energy 0.233934 Eh
Thermal correction to Enthalpy 0.234878 Eh
Thermal correction to Gibbs Free Energy 0.174324 Eh
Sum of electronic and zero-point Energies -706.280021 Eh
Sum of electronic and thermal Energies -706.265213 Eh
Sum of electronic and thermal Enthalpies -706.264269 Eh
Sum of electronic and thermal Free Energies -706.324823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7843 1.2165 2.0174 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3064 -88.8194 -94.5245 -3.8302 10.6001 -2.0125

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