GENERAL INFO

Title: 000086059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 Cl 1 N 2 O 3
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: -1688.49733316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -3.1541 -1.2475 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2330 -167.2361 -175.9648 1.0953 -34.2036 -2.2635

JOB |

Energies

Energy Value Units
SCF Done: -1688.49730732 Eh
Zero-point correction 0.498633 Eh
Thermal correction to Energy 0.527575 Eh
Thermal correction to Enthalpy 0.528519 Eh
Thermal correction to Gibbs Free Energy 0.432320 Eh
Sum of electronic and zero-point Energies -1687.998675 Eh
Sum of electronic and thermal Energies -1687.969732 Eh
Sum of electronic and thermal Enthalpies -1687.968788 Eh
Sum of electronic and thermal Free Energies -1688.064987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4490 2.8801 -1.7681 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8900 -165.6132 -175.0546 4.5330 32.2373 1.5332

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