GENERAL INFO

Title: 000223192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO
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: -946.312685953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1167 0.1098 0.4957 1.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1627 -137.1755 -139.2085 -1.2171 0.3122 -3.8311

JOB |

Energies

Energy Value Units
SCF Done: -946.312655813 Eh
Zero-point correction 0.446627 Eh
Thermal correction to Energy 0.471210 Eh
Thermal correction to Enthalpy 0.472154 Eh
Thermal correction to Gibbs Free Energy 0.391488 Eh
Sum of electronic and zero-point Energies -945.866029 Eh
Sum of electronic and thermal Energies -945.841446 Eh
Sum of electronic and thermal Enthalpies -945.840502 Eh
Sum of electronic and thermal Free Energies -945.921168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 -0.0236 0.5884 1.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8561 -136.2392 -140.1141 -1.2958 1.1029 3.3353

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