GENERAL INFO

Title: 000203358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.791022046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3794 -1.3631 1.4908 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2322 -130.8461 -139.9066 -5.2247 -5.4134 13.0699

JOB |

Energies

Energy Value Units
SCF Done: -979.791036257 Eh
Zero-point correction 0.379491 Eh
Thermal correction to Energy 0.401451 Eh
Thermal correction to Enthalpy 0.402395 Eh
Thermal correction to Gibbs Free Energy 0.324884 Eh
Sum of electronic and zero-point Energies -979.411545 Eh
Sum of electronic and thermal Energies -979.389586 Eh
Sum of electronic and thermal Enthalpies -979.388641 Eh
Sum of electronic and thermal Free Energies -979.466152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1616 1.6160 1.4226 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5025 -132.1667 -140.6386 -2.5331 6.2471 -11.7730

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