GENERAL INFO

Title: 000188854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117490
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: -781.344303354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2284 0.5401 0.8801 2.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1203 -81.4161 -106.8291 1.7301 -7.9315 0.7083

JOB |

Energies

Energy Value Units
SCF Done: -781.344314752 Eh
Zero-point correction 0.211227 Eh
Thermal correction to Energy 0.225504 Eh
Thermal correction to Enthalpy 0.226448 Eh
Thermal correction to Gibbs Free Energy 0.169419 Eh
Sum of electronic and zero-point Energies -781.133088 Eh
Sum of electronic and thermal Energies -781.118811 Eh
Sum of electronic and thermal Enthalpies -781.117867 Eh
Sum of electronic and thermal Free Energies -781.174896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2157 0.5150 -0.9261 2.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1852 -81.4235 -107.1378 -2.0951 -7.7428 -1.2365

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