GENERAL INFO

Title: 000107936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84677
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: -781.372536863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4497 1.7751 -0.1973 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0685 -91.6787 -101.3319 -3.8984 -2.3549 2.2017

JOB |

Energies

Energy Value Units
SCF Done: -781.372528953 Eh
Zero-point correction 0.211545 Eh
Thermal correction to Energy 0.225875 Eh
Thermal correction to Enthalpy 0.226819 Eh
Thermal correction to Gibbs Free Energy 0.170034 Eh
Sum of electronic and zero-point Energies -781.160984 Eh
Sum of electronic and thermal Energies -781.146654 Eh
Sum of electronic and thermal Enthalpies -781.145710 Eh
Sum of electronic and thermal Free Energies -781.202495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6128 1.1934 0.5370 4.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1234 -92.3431 -101.8279 2.4377 -1.3715 -0.8930

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