GENERAL INFO

Title: 000052514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.305305776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6918 -0.9706 2.1713 9.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2427 -108.7649 -125.6346 9.7522 1.9346 0.2848

JOB |

Energies

Energy Value Units
SCF Done: -960.305288310 Eh
Zero-point correction 0.410225 Eh
Thermal correction to Energy 0.430485 Eh
Thermal correction to Enthalpy 0.431429 Eh
Thermal correction to Gibbs Free Energy 0.361254 Eh
Sum of electronic and zero-point Energies -959.895063 Eh
Sum of electronic and thermal Energies -959.874803 Eh
Sum of electronic and thermal Enthalpies -959.873859 Eh
Sum of electronic and thermal Free Energies -959.944034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9051 -1.2611 -1.8346 9.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1624 -108.2458 -125.4248 -9.6049 3.7000 -1.8114

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