GENERAL INFO

Title: 000179531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110038
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: -706.536518103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5835 -0.1792 3.8868 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7779 -85.8732 -84.0310 0.4012 5.6130 4.8440

JOB |

Energies

Energy Value Units
SCF Done: -706.536513594 Eh
Zero-point correction 0.220323 Eh
Thermal correction to Energy 0.234982 Eh
Thermal correction to Enthalpy 0.235926 Eh
Thermal correction to Gibbs Free Energy 0.176527 Eh
Sum of electronic and zero-point Energies -706.316191 Eh
Sum of electronic and thermal Energies -706.301532 Eh
Sum of electronic and thermal Enthalpies -706.300588 Eh
Sum of electronic and thermal Free Energies -706.359987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8988 -3.9140 1.6992 4.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8110 -84.2637 -89.4412 6.7961 -1.5315 2.9047

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