GENERAL INFO

Title: 000160263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102187
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: -920.731575504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6610 0.3701 3.4074 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6958 -127.2045 -141.4827 3.8515 2.6931 -4.4906

JOB |

Energies

Energy Value Units
SCF Done: -920.731602340 Eh
Zero-point correction 0.369795 Eh
Thermal correction to Energy 0.388641 Eh
Thermal correction to Enthalpy 0.389585 Eh
Thermal correction to Gibbs Free Energy 0.323924 Eh
Sum of electronic and zero-point Energies -920.361807 Eh
Sum of electronic and thermal Energies -920.342961 Eh
Sum of electronic and thermal Enthalpies -920.342017 Eh
Sum of electronic and thermal Free Energies -920.407679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6030 1.5139 -3.0869 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8388 -127.5002 -141.2461 -1.6248 -4.4493 4.6262

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