GENERAL INFO

Title: 000147461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78016
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: -781.363704547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0415 -0.8103 2.2217 2.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9967 -91.3394 -105.5556 12.4233 8.0857 -5.3997

JOB |

Energies

Energy Value Units
SCF Done: -781.363709502 Eh
Zero-point correction 0.212838 Eh
Thermal correction to Energy 0.226139 Eh
Thermal correction to Enthalpy 0.227083 Eh
Thermal correction to Gibbs Free Energy 0.173199 Eh
Sum of electronic and zero-point Energies -781.150871 Eh
Sum of electronic and thermal Energies -781.137570 Eh
Sum of electronic and thermal Enthalpies -781.136626 Eh
Sum of electronic and thermal Free Energies -781.190510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0252 -0.7716 -2.2429 2.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8274 -92.0747 -105.2445 -12.6758 7.3907 5.8862

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