GENERAL INFO

Title: 000048955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30037
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: -981.011413326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1655 -0.2253 2.3516 2.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1853 -134.8463 -136.6154 -5.5661 0.7022 -3.3870

JOB |

Energies

Energy Value Units
SCF Done: -981.011394019 Eh
Zero-point correction 0.403520 Eh
Thermal correction to Energy 0.426238 Eh
Thermal correction to Enthalpy 0.427182 Eh
Thermal correction to Gibbs Free Energy 0.347159 Eh
Sum of electronic and zero-point Energies -980.607874 Eh
Sum of electronic and thermal Energies -980.585156 Eh
Sum of electronic and thermal Enthalpies -980.584212 Eh
Sum of electronic and thermal Free Energies -980.664235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 0.4954 -2.3084 2.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8048 -135.0461 -137.1969 4.2146 -1.2064 -3.3170

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