GENERAL INFO

Title: 000159139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.245002572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7401 -2.2231 0.1121 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8216 -82.9422 -98.9194 -10.9114 4.1526 2.6270

JOB |

Energies

Energy Value Units
SCF Done: -706.245003016 Eh
Zero-point correction 0.208231 Eh
Thermal correction to Energy 0.221073 Eh
Thermal correction to Enthalpy 0.222017 Eh
Thermal correction to Gibbs Free Energy 0.169103 Eh
Sum of electronic and zero-point Energies -706.036772 Eh
Sum of electronic and thermal Energies -706.023930 Eh
Sum of electronic and thermal Enthalpies -706.022986 Eh
Sum of electronic and thermal Free Energies -706.075900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7249 -2.2282 0.1130 2.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8437 -83.2215 -98.9942 -11.3390 3.9962 2.8257

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