GENERAL INFO

Title: 000121090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1075.49601333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 -0.4828 0.4645 1.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6769 -147.8421 -146.5006 2.1130 5.0350 -1.9441

JOB |

Energies

Energy Value Units
SCF Done: -1075.49599412 Eh
Zero-point correction 0.447009 Eh
Thermal correction to Energy 0.472554 Eh
Thermal correction to Enthalpy 0.473499 Eh
Thermal correction to Gibbs Free Energy 0.386744 Eh
Sum of electronic and zero-point Energies -1075.048985 Eh
Sum of electronic and thermal Energies -1075.023440 Eh
Sum of electronic and thermal Enthalpies -1075.022495 Eh
Sum of electronic and thermal Free Energies -1075.109250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 0.2172 0.6306 1.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8693 -148.3460 -146.1053 5.4480 0.4145 1.7438

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