GENERAL INFO

Title: 000030157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 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: -1375.53817318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -1.9100 -0.5266 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9787 -146.3152 -127.9930 -17.2566 0.4388 -3.9699

JOB |

Energies

Energy Value Units
SCF Done: -1375.53818014 Eh
Zero-point correction 0.281910 Eh
Thermal correction to Energy 0.301320 Eh
Thermal correction to Enthalpy 0.302264 Eh
Thermal correction to Gibbs Free Energy 0.232598 Eh
Sum of electronic and zero-point Energies -1375.256271 Eh
Sum of electronic and thermal Energies -1375.236860 Eh
Sum of electronic and thermal Enthalpies -1375.235916 Eh
Sum of electronic and thermal Free Energies -1375.305582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 1.8675 0.6091 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3679 -142.2747 -128.3215 20.2976 1.2619 -3.8979

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