GENERAL INFO

Title: 000043635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -980.225483318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6689 4.8126 2.3149 8.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3362 -107.1584 -128.2183 -3.1367 5.8323 4.0543

JOB |

Energies

Energy Value Units
SCF Done: -980.225449608 Eh
Zero-point correction 0.398601 Eh
Thermal correction to Energy 0.419066 Eh
Thermal correction to Enthalpy 0.420010 Eh
Thermal correction to Gibbs Free Energy 0.351251 Eh
Sum of electronic and zero-point Energies -979.826849 Eh
Sum of electronic and thermal Energies -979.806384 Eh
Sum of electronic and thermal Enthalpies -979.805439 Eh
Sum of electronic and thermal Free Energies -979.874199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1112 -4.6023 -2.1374 7.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4956 -106.7544 -128.5253 5.3708 -5.7622 2.7881

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