GENERAL INFO

Title: 000213550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO
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: -1205.82351923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3005 3.0192 1.6832 4.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6845 -118.1622 -112.8982 -3.7411 1.6443 1.2122

JOB |

Energies

Energy Value Units
SCF Done: -1205.82352768 Eh
Zero-point correction 0.234777 Eh
Thermal correction to Energy 0.249575 Eh
Thermal correction to Enthalpy 0.250519 Eh
Thermal correction to Gibbs Free Energy 0.191058 Eh
Sum of electronic and zero-point Energies -1205.588751 Eh
Sum of electronic and thermal Energies -1205.573953 Eh
Sum of electronic and thermal Enthalpies -1205.573009 Eh
Sum of electronic and thermal Free Energies -1205.632470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1876 -2.7793 2.1743 4.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5759 -118.1312 -112.4934 -4.9300 0.3352 0.2242

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