GENERAL INFO

Title: 000145059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -961.134366999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2669 -1.2921 -7.0271 7.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3783 -140.6834 -151.6337 14.2451 12.1780 -7.6978

JOB |

Energies

Energy Value Units
SCF Done: -961.134314368 Eh
Zero-point correction 0.414516 Eh
Thermal correction to Energy 0.438159 Eh
Thermal correction to Enthalpy 0.439104 Eh
Thermal correction to Gibbs Free Energy 0.357494 Eh
Sum of electronic and zero-point Energies -960.719799 Eh
Sum of electronic and thermal Energies -960.696155 Eh
Sum of electronic and thermal Enthalpies -960.695211 Eh
Sum of electronic and thermal Free Energies -960.776820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3887 0.0455 7.1387 7.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0839 -141.0573 -154.2529 -12.3739 -13.4831 -7.4137

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