GENERAL INFO

Title: 000004602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -781.424234153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5587 -1.6026 -1.3895 3.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6430 -91.7272 -100.5271 7.0741 11.0707 -2.3953

JOB |

Energies

Energy Value Units
SCF Done: -781.424225305 Eh
Zero-point correction 0.211286 Eh
Thermal correction to Energy 0.225977 Eh
Thermal correction to Enthalpy 0.226921 Eh
Thermal correction to Gibbs Free Energy 0.168500 Eh
Sum of electronic and zero-point Energies -781.212939 Eh
Sum of electronic and thermal Energies -781.198249 Eh
Sum of electronic and thermal Enthalpies -781.197304 Eh
Sum of electronic and thermal Free Energies -781.255725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5796 -1.5453 1.4154 3.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3154 -91.7446 -100.6178 -6.7673 11.1857 2.3549

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