GENERAL INFO

Title: 000017123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11940
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: -781.330935158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7531 0.2487 0.1969 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4394 -91.9490 -97.4606 6.4824 8.6053 -2.0993

JOB |

Energies

Energy Value Units
SCF Done: -781.330905365 Eh
Zero-point correction 0.210009 Eh
Thermal correction to Energy 0.224690 Eh
Thermal correction to Enthalpy 0.225634 Eh
Thermal correction to Gibbs Free Energy 0.165650 Eh
Sum of electronic and zero-point Energies -781.120896 Eh
Sum of electronic and thermal Energies -781.106215 Eh
Sum of electronic and thermal Enthalpies -781.105271 Eh
Sum of electronic and thermal Free Energies -781.165255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7414 0.4683 -0.1941 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2333 -92.6615 -97.2277 -7.9173 7.9372 2.6380

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