GENERAL INFO

Title: 000207798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 N 2 O 1
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: -1080.09469601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2674 2.4335 2.0596 3.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4604 -155.4113 -163.7961 2.5075 10.6030 -4.5792

JOB |

Energies

Energy Value Units
SCF Done: -1080.09467338 Eh
Zero-point correction 0.520235 Eh
Thermal correction to Energy 0.549105 Eh
Thermal correction to Enthalpy 0.550049 Eh
Thermal correction to Gibbs Free Energy 0.455077 Eh
Sum of electronic and zero-point Energies -1079.574438 Eh
Sum of electronic and thermal Energies -1079.545568 Eh
Sum of electronic and thermal Enthalpies -1079.544624 Eh
Sum of electronic and thermal Free Energies -1079.639596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1250 -1.7101 2.7005 3.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6845 -154.1402 -168.0178 -1.1546 -9.4384 2.4836

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