GENERAL INFO

Title: 000182690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113802
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: -858.717123983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 6.2373 0.5190 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4905 -102.2388 -114.5571 26.8433 2.7141 2.6721

JOB |

Energies

Energy Value Units
SCF Done: -858.717083290 Eh
Zero-point correction 0.245560 Eh
Thermal correction to Energy 0.262095 Eh
Thermal correction to Enthalpy 0.263039 Eh
Thermal correction to Gibbs Free Energy 0.201765 Eh
Sum of electronic and zero-point Energies -858.471523 Eh
Sum of electronic and thermal Energies -858.454988 Eh
Sum of electronic and thermal Enthalpies -858.454044 Eh
Sum of electronic and thermal Free Energies -858.515318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3964 -6.2474 0.0135 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1274 -102.6177 -114.9290 -26.6404 -0.0401 0.0275

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