GENERAL INFO

Title: 000298413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O
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: -962.324980710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7630 -1.9580 0.9057 2.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8528 -134.0664 -142.8523 -3.8390 -0.1271 3.8461

JOB |

Energies

Energy Value Units
SCF Done: -962.324886620 Eh
Zero-point correction 0.443367 Eh
Thermal correction to Energy 0.463140 Eh
Thermal correction to Enthalpy 0.464084 Eh
Thermal correction to Gibbs Free Energy 0.394857 Eh
Sum of electronic and zero-point Energies -961.881520 Eh
Sum of electronic and thermal Energies -961.861747 Eh
Sum of electronic and thermal Enthalpies -961.860803 Eh
Sum of electronic and thermal Free Energies -961.930030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3940 0.3388 -1.3845 2.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2541 -134.4811 -144.2578 -0.3566 0.2242 0.3007

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