GENERAL INFO

Title: 000125714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
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: -1056.13974439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 -0.8086 -1.2706 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0402 -142.2220 -141.4106 -2.8273 -0.4745 2.2596

JOB |

Energies

Energy Value Units
SCF Done: -1056.13976773 Eh
Zero-point correction 0.406702 Eh
Thermal correction to Energy 0.429819 Eh
Thermal correction to Enthalpy 0.430763 Eh
Thermal correction to Gibbs Free Energy 0.354261 Eh
Sum of electronic and zero-point Energies -1055.733066 Eh
Sum of electronic and thermal Energies -1055.709949 Eh
Sum of electronic and thermal Enthalpies -1055.709005 Eh
Sum of electronic and thermal Free Energies -1055.785507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3907 1.5068 -0.0246 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0699 -139.5691 -144.2049 -1.6062 -0.0175 0.4978

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