GENERAL INFO

Title: 000135027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70180
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: -907.031770549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7621 0.1626 2.7309 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3912 -126.8258 -126.4847 2.3579 0.1781 -4.5372

JOB |

Energies

Energy Value Units
SCF Done: -907.031714815 Eh
Zero-point correction 0.419433 Eh
Thermal correction to Energy 0.442500 Eh
Thermal correction to Enthalpy 0.443444 Eh
Thermal correction to Gibbs Free Energy 0.367555 Eh
Sum of electronic and zero-point Energies -906.612282 Eh
Sum of electronic and thermal Energies -906.589215 Eh
Sum of electronic and thermal Enthalpies -906.588271 Eh
Sum of electronic and thermal Free Energies -906.664160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.7463 -2.5987 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1693 -128.8294 -125.3652 -2.4720 -0.4590 4.1119

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