GENERAL INFO

Title: 000214898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31ClN
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1484.30910412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8743 1.1309 -0.7670 10.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1130 -144.1669 -151.3301 5.3240 1.6675 2.0800

JOB |

Energies

Energy Value Units
SCF Done: -1484.30906991 Eh
Zero-point correction 0.496478 Eh
Thermal correction to Energy 0.522503 Eh
Thermal correction to Enthalpy 0.523447 Eh
Thermal correction to Gibbs Free Energy 0.434634 Eh
Sum of electronic and zero-point Energies -1483.812592 Eh
Sum of electronic and thermal Energies -1483.786567 Eh
Sum of electronic and thermal Enthalpies -1483.785623 Eh
Sum of electronic and thermal Free Energies -1483.874436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9402 -3.2767 -0.6761 10.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1628 -144.1372 -151.4209 -5.9649 -2.0463 -1.6826

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