GENERAL INFO

Title: 000027122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18764
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: -980.920389664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4034 1.8958 -1.4424 2.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2313 -123.9264 -138.3760 -6.6215 -4.1508 -0.3567

JOB |

Energies

Energy Value Units
SCF Done: -980.920428847 Eh
Zero-point correction 0.403450 Eh
Thermal correction to Energy 0.424896 Eh
Thermal correction to Enthalpy 0.425841 Eh
Thermal correction to Gibbs Free Energy 0.354914 Eh
Sum of electronic and zero-point Energies -980.516979 Eh
Sum of electronic and thermal Energies -980.495532 Eh
Sum of electronic and thermal Enthalpies -980.494588 Eh
Sum of electronic and thermal Free Energies -980.565515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4464 -1.9323 -1.3483 2.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1601 -124.1248 -138.1834 -6.6186 4.3824 -0.1824

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