GENERAL INFO

Title: 000045378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 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: -907.040584670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9981 -0.3945 0.9272 1.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2226 -124.3370 -128.8751 4.4479 2.0787 -2.1453

JOB |

Energies

Energy Value Units
SCF Done: -907.040523823 Eh
Zero-point correction 0.418177 Eh
Thermal correction to Energy 0.441183 Eh
Thermal correction to Enthalpy 0.442127 Eh
Thermal correction to Gibbs Free Energy 0.363067 Eh
Sum of electronic and zero-point Energies -906.622347 Eh
Sum of electronic and thermal Energies -906.599341 Eh
Sum of electronic and thermal Enthalpies -906.598397 Eh
Sum of electronic and thermal Free Energies -906.677457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8205 0.6765 0.9382 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7188 -127.2122 -128.8220 4.3277 -1.1849 2.6203

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