GENERAL INFO

Title: 000190473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 Cl 1 N 4 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: -1871.72892707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0159 -5.0783 0.3601 5.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2032 -180.9368 -195.2426 8.2357 7.0887 -3.1085

JOB |

Energies

Energy Value Units
SCF Done: -1871.72892539 Eh
Zero-point correction 0.478402 Eh
Thermal correction to Energy 0.509368 Eh
Thermal correction to Enthalpy 0.510312 Eh
Thermal correction to Gibbs Free Energy 0.414191 Eh
Sum of electronic and zero-point Energies -1871.250523 Eh
Sum of electronic and thermal Energies -1871.219557 Eh
Sum of electronic and thermal Enthalpies -1871.218613 Eh
Sum of electronic and thermal Free Energies -1871.314734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8604 5.1801 -0.0413 5.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7668 -182.0315 -195.7902 9.2362 -8.1489 2.3852

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