GENERAL INFO

Title: 000021169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -857.577641394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5677 -8.2118 -0.0066 8.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0465 -104.4620 -112.9508 0.0802 0.0737 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -857.577646564 Eh
Zero-point correction 0.223875 Eh
Thermal correction to Energy 0.238605 Eh
Thermal correction to Enthalpy 0.239550 Eh
Thermal correction to Gibbs Free Energy 0.181347 Eh
Sum of electronic and zero-point Energies -857.353771 Eh
Sum of electronic and thermal Energies -857.339041 Eh
Sum of electronic and thermal Enthalpies -857.338097 Eh
Sum of electronic and thermal Free Energies -857.396300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 8.1604 0.0110 8.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4443 -104.6650 -112.9508 0.6302 -0.0735 0.0077

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