GENERAL INFO

Title: 000081261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -593.012276292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 0.5515 -0.5820 1.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2650 -78.0155 -80.3302 2.3691 -4.2866 3.0484

JOB |

Energies

Energy Value Units
SCF Done: -593.012265759 Eh
Zero-point correction 0.197134 Eh
Thermal correction to Energy 0.208245 Eh
Thermal correction to Enthalpy 0.209189 Eh
Thermal correction to Gibbs Free Energy 0.159542 Eh
Sum of electronic and zero-point Energies -592.815132 Eh
Sum of electronic and thermal Energies -592.804020 Eh
Sum of electronic and thermal Enthalpies -592.803076 Eh
Sum of electronic and thermal Free Energies -592.852724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0040 0.6169 -0.4992 1.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4556 -78.8823 -79.5798 2.7177 -3.7452 3.3019

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