GENERAL INFO

Title: 000058594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -767.271611665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0749 0.0888 -1.1333 4.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5046 -99.4911 -105.1738 -4.1075 7.3668 2.1644

JOB |

Energies

Energy Value Units
SCF Done: -767.271643899 Eh
Zero-point correction 0.320915 Eh
Thermal correction to Energy 0.338161 Eh
Thermal correction to Enthalpy 0.339105 Eh
Thermal correction to Gibbs Free Energy 0.275814 Eh
Sum of electronic and zero-point Energies -766.950729 Eh
Sum of electronic and thermal Energies -766.933483 Eh
Sum of electronic and thermal Enthalpies -766.932539 Eh
Sum of electronic and thermal Free Energies -766.995830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0553 0.0863 -1.2017 4.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2309 -99.1908 -105.3696 -2.8179 -7.6607 -1.8705

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