GENERAL INFO

Title: 000155460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96039
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: -905.884868260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0114 2.4483 2.8127 4.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1596 -134.9471 -130.1472 1.1331 4.0399 -0.7816

JOB |

Energies

Energy Value Units
SCF Done: -905.884878852 Eh
Zero-point correction 0.398270 Eh
Thermal correction to Energy 0.420255 Eh
Thermal correction to Enthalpy 0.421199 Eh
Thermal correction to Gibbs Free Energy 0.345603 Eh
Sum of electronic and zero-point Energies -905.486609 Eh
Sum of electronic and thermal Energies -905.464624 Eh
Sum of electronic and thermal Enthalpies -905.463680 Eh
Sum of electronic and thermal Free Energies -905.539276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 2.8793 2.3842 4.2370

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8135 -135.8040 -129.3662 2.1580 4.0875 0.0063

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