GENERAL INFO

Title: 000041230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -858.740924980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8158 -5.1276 -0.7367 7.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4729 -102.9955 -116.2456 24.7793 3.5552 -1.0780

JOB |

Energies

Energy Value Units
SCF Done: -858.740908196 Eh
Zero-point correction 0.246610 Eh
Thermal correction to Energy 0.262363 Eh
Thermal correction to Enthalpy 0.263308 Eh
Thermal correction to Gibbs Free Energy 0.201106 Eh
Sum of electronic and zero-point Energies -858.494298 Eh
Sum of electronic and thermal Energies -858.478545 Eh
Sum of electronic and thermal Enthalpies -858.477601 Eh
Sum of electronic and thermal Free Energies -858.539802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8969 5.0600 -0.6662 7.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2174 -101.7856 -116.1346 24.3329 -3.0901 0.7949

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