GENERAL INFO

Title: 000099442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.228340666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4310 0.5027 -0.2641 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2858 -95.2219 -89.2804 0.2763 0.4275 -7.7131

JOB |

Energies

Energy Value Units
SCF Done: -668.228342590 Eh
Zero-point correction 0.200181 Eh
Thermal correction to Energy 0.213583 Eh
Thermal correction to Enthalpy 0.214528 Eh
Thermal correction to Gibbs Free Energy 0.158851 Eh
Sum of electronic and zero-point Energies -668.028161 Eh
Sum of electronic and thermal Energies -668.014759 Eh
Sum of electronic and thermal Enthalpies -668.013815 Eh
Sum of electronic and thermal Free Energies -668.069491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4171 -0.5390 0.2676 1.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2839 -95.2005 -89.3249 0.4813 -0.3218 -7.7293

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