GENERAL INFO

Title: 000209526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -905.836315459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2823 -1.0144 -0.5387 2.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5338 -127.7979 -124.8180 -2.8465 1.0303 -3.6228

JOB |

Energies

Energy Value Units
SCF Done: -905.836367507 Eh
Zero-point correction 0.401150 Eh
Thermal correction to Energy 0.421616 Eh
Thermal correction to Enthalpy 0.422561 Eh
Thermal correction to Gibbs Free Energy 0.351707 Eh
Sum of electronic and zero-point Energies -905.435217 Eh
Sum of electronic and thermal Energies -905.414751 Eh
Sum of electronic and thermal Enthalpies -905.413807 Eh
Sum of electronic and thermal Free Energies -905.484660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2651 1.0717 -0.4971 2.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4938 -127.3234 -124.9151 -2.8133 -0.8902 3.7471

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