GENERAL INFO

Title: 000086528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -782.628444499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0685 -0.0566 -2.7009 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6130 -107.8213 -107.8605 -1.4326 1.9193 2.1757

JOB |

Energies

Energy Value Units
SCF Done: -782.628454550 Eh
Zero-point correction 0.232047 Eh
Thermal correction to Energy 0.247976 Eh
Thermal correction to Enthalpy 0.248920 Eh
Thermal correction to Gibbs Free Energy 0.187825 Eh
Sum of electronic and zero-point Energies -782.396408 Eh
Sum of electronic and thermal Energies -782.380479 Eh
Sum of electronic and thermal Enthalpies -782.379534 Eh
Sum of electronic and thermal Free Energies -782.440630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9944 0.9175 -2.5705 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3311 -109.1819 -106.7200 -2.2417 -0.2399 1.6369

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