GENERAL INFO

Title: 000091926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58761
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: -706.422596630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8732 -4.9464 -0.1704 6.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0586 -78.3019 -89.1904 -13.9411 -0.4389 0.2565

JOB |

Energies

Energy Value Units
SCF Done: -706.422573738 Eh
Zero-point correction 0.223077 Eh
Thermal correction to Energy 0.236650 Eh
Thermal correction to Enthalpy 0.237594 Eh
Thermal correction to Gibbs Free Energy 0.180873 Eh
Sum of electronic and zero-point Energies -706.199497 Eh
Sum of electronic and thermal Energies -706.185924 Eh
Sum of electronic and thermal Enthalpies -706.184980 Eh
Sum of electronic and thermal Free Energies -706.241700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6406 5.1229 0.0440 6.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8821 -79.6477 -89.1943 15.1497 0.0528 0.1244

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