GENERAL INFO

Title: 000236276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2
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: -916.027572946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1348 1.3676 0.0000 2.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0210 -78.3185 -78.2960 5.7583 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -916.027502604 Eh
Zero-point correction 0.138069 Eh
Thermal correction to Energy 0.147828 Eh
Thermal correction to Enthalpy 0.148772 Eh
Thermal correction to Gibbs Free Energy 0.102490 Eh
Sum of electronic and zero-point Energies -915.889433 Eh
Sum of electronic and thermal Energies -915.879675 Eh
Sum of electronic and thermal Enthalpies -915.878731 Eh
Sum of electronic and thermal Free Energies -915.925013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2565 1.1561 0.0000 2.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4467 -76.8832 -78.2956 6.2555 0.0007 0.0003

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