GENERAL INFO

Title: 000120874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92841
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: -980.988395894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9581 0.6262 1.7645 2.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7672 -128.7409 -134.7064 2.7590 -0.7129 4.0569

JOB |

Energies

Energy Value Units
SCF Done: -980.988373963 Eh
Zero-point correction 0.406185 Eh
Thermal correction to Energy 0.427326 Eh
Thermal correction to Enthalpy 0.428270 Eh
Thermal correction to Gibbs Free Energy 0.351285 Eh
Sum of electronic and zero-point Energies -980.582189 Eh
Sum of electronic and thermal Energies -980.561048 Eh
Sum of electronic and thermal Enthalpies -980.560103 Eh
Sum of electronic and thermal Free Energies -980.637089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8425 -0.6499 -1.8144 2.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9876 -128.6782 -134.9296 -2.2836 1.7513 4.0818

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