GENERAL INFO

Title: 000130857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -905.912139780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9964 0.2649 1.2002 4.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3361 -120.7341 -137.3390 -7.8560 2.4979 0.8406

JOB |

Energies

Energy Value Units
SCF Done: -905.912185284 Eh
Zero-point correction 0.399001 Eh
Thermal correction to Energy 0.421238 Eh
Thermal correction to Enthalpy 0.422183 Eh
Thermal correction to Gibbs Free Energy 0.346090 Eh
Sum of electronic and zero-point Energies -905.513184 Eh
Sum of electronic and thermal Energies -905.490947 Eh
Sum of electronic and thermal Enthalpies -905.490003 Eh
Sum of electronic and thermal Free Energies -905.566095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9989 -0.1013 1.2164 4.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3813 -120.0709 -137.3536 -7.0584 -2.1774 -0.6367

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