GENERAL INFO

Title: 000033370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21878
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: -706.433176094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9213 2.1665 -1.4528 4.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4011 -79.2855 -92.2038 -12.0937 -9.3425 -0.2994

JOB |

Energies

Energy Value Units
SCF Done: -706.433178110 Eh
Zero-point correction 0.218207 Eh
Thermal correction to Energy 0.234134 Eh
Thermal correction to Enthalpy 0.235078 Eh
Thermal correction to Gibbs Free Energy 0.173709 Eh
Sum of electronic and zero-point Energies -706.214971 Eh
Sum of electronic and thermal Energies -706.199044 Eh
Sum of electronic and thermal Enthalpies -706.198100 Eh
Sum of electronic and thermal Free Energies -706.259469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9461 -2.1840 1.3558 4.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5016 -79.6617 -92.5942 12.3968 9.5528 -0.9130

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