GENERAL INFO

Title: 000154065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97904
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: -706.472517323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5575 -4.2823 -0.7918 4.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3964 -93.4757 -86.4634 -1.2596 1.5261 -1.2665

JOB |

Energies

Energy Value Units
SCF Done: -706.472482988 Eh
Zero-point correction 0.217499 Eh
Thermal correction to Energy 0.232503 Eh
Thermal correction to Enthalpy 0.233447 Eh
Thermal correction to Gibbs Free Energy 0.174318 Eh
Sum of electronic and zero-point Energies -706.254984 Eh
Sum of electronic and thermal Energies -706.239980 Eh
Sum of electronic and thermal Enthalpies -706.239036 Eh
Sum of electronic and thermal Free Energies -706.298165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3431 -2.2665 3.8023 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8972 -88.0068 -91.5147 2.6889 3.3340 4.1366

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