GENERAL INFO

Title: 000057802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35727
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: -706.527762503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1683 1.9296 1.9399 3.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1715 -77.6248 -91.8289 -2.1795 -5.7903 5.0605

JOB |

Energies

Energy Value Units
SCF Done: -706.527806591 Eh
Zero-point correction 0.221774 Eh
Thermal correction to Energy 0.236010 Eh
Thermal correction to Enthalpy 0.236954 Eh
Thermal correction to Gibbs Free Energy 0.180403 Eh
Sum of electronic and zero-point Energies -706.306033 Eh
Sum of electronic and thermal Energies -706.291797 Eh
Sum of electronic and thermal Enthalpies -706.290853 Eh
Sum of electronic and thermal Free Energies -706.347403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3087 -1.8020 -1.9002 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4718 -78.5289 -92.0152 1.7373 5.3469 4.8159

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