GENERAL INFO

Title: 000111156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -920.725352621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8532 2.9256 1.4175 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3685 -126.0951 -133.6012 -7.7289 3.2200 3.2126

JOB |

Energies

Energy Value Units
SCF Done: -920.725299519 Eh
Zero-point correction 0.367819 Eh
Thermal correction to Energy 0.386899 Eh
Thermal correction to Enthalpy 0.387843 Eh
Thermal correction to Gibbs Free Energy 0.318211 Eh
Sum of electronic and zero-point Energies -920.357480 Eh
Sum of electronic and thermal Energies -920.338401 Eh
Sum of electronic and thermal Enthalpies -920.337457 Eh
Sum of electronic and thermal Free Energies -920.407088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8113 3.1043 1.0013 3.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1957 -125.6315 -134.3638 -7.2644 4.1455 2.1240

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