GENERAL INFO

Title: 000070822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.066824557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1842 -1.8067 2.4785 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3544 -92.1819 -82.4464 -1.6753 -0.1048 -3.7162

JOB |

Energies

Energy Value Units
SCF Done: -631.066844239 Eh
Zero-point correction 0.203767 Eh
Thermal correction to Energy 0.215689 Eh
Thermal correction to Enthalpy 0.216633 Eh
Thermal correction to Gibbs Free Energy 0.164553 Eh
Sum of electronic and zero-point Energies -630.863077 Eh
Sum of electronic and thermal Energies -630.851155 Eh
Sum of electronic and thermal Enthalpies -630.850211 Eh
Sum of electronic and thermal Free Energies -630.902292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1559 3.0408 -0.4759 3.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3420 -81.3163 -93.2847 -0.7997 0.9433 1.7747

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