GENERAL INFO

Title: 000160610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -961.129863951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.3039 -2.1935 2.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7130 -139.1920 -126.0850 0.4312 9.4739 -2.9675

JOB |

Energies

Energy Value Units
SCF Done: -961.129808508 Eh
Zero-point correction 0.415717 Eh
Thermal correction to Energy 0.438038 Eh
Thermal correction to Enthalpy 0.438982 Eh
Thermal correction to Gibbs Free Energy 0.363821 Eh
Sum of electronic and zero-point Energies -960.714092 Eh
Sum of electronic and thermal Energies -960.691771 Eh
Sum of electronic and thermal Enthalpies -960.690827 Eh
Sum of electronic and thermal Free Energies -960.765987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.6159 -2.1271 2.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2459 -139.3106 -126.6265 1.3027 10.4048 0.5255

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