GENERAL INFO

Title: 000026545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -981.008326572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5368 1.8657 0.2515 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2628 -140.5460 -142.2272 0.1130 10.3252 -2.6768

JOB |

Energies

Energy Value Units
SCF Done: -981.008347203 Eh
Zero-point correction 0.402878 Eh
Thermal correction to Energy 0.426101 Eh
Thermal correction to Enthalpy 0.427046 Eh
Thermal correction to Gibbs Free Energy 0.345410 Eh
Sum of electronic and zero-point Energies -980.605469 Eh
Sum of electronic and thermal Energies -980.582246 Eh
Sum of electronic and thermal Enthalpies -980.581302 Eh
Sum of electronic and thermal Free Energies -980.662937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0767 1.6348 0.0044 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5502 -137.6100 -141.6164 -8.4979 10.4961 -0.1737

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