GENERAL INFO

Title: 000003826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1691
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: -858.736504494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5734 -0.1277 -2.4935 2.9512

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9351 -109.1538 -110.3073 4.2163 -3.2122 -8.8518

JOB |

Energies

Energy Value Units
SCF Done: -858.736546442 Eh
Zero-point correction 0.247082 Eh
Thermal correction to Energy 0.262986 Eh
Thermal correction to Enthalpy 0.263930 Eh
Thermal correction to Gibbs Free Energy 0.201852 Eh
Sum of electronic and zero-point Energies -858.489465 Eh
Sum of electronic and thermal Energies -858.473561 Eh
Sum of electronic and thermal Enthalpies -858.472616 Eh
Sum of electronic and thermal Free Energies -858.534694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3381 -2.3310 -1.2178 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7068 -103.5782 -115.7010 3.4995 -3.4069 -5.1410

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