GENERAL INFO

Title: 000129454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67189
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: -920.654380200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 -0.5305 0.0709 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3227 -116.5270 -126.0205 16.6095 -6.5509 1.7029

JOB |

Energies

Energy Value Units
SCF Done: -920.654261270 Eh
Zero-point correction 0.364685 Eh
Thermal correction to Energy 0.384657 Eh
Thermal correction to Enthalpy 0.385601 Eh
Thermal correction to Gibbs Free Energy 0.312817 Eh
Sum of electronic and zero-point Energies -920.289576 Eh
Sum of electronic and thermal Energies -920.269604 Eh
Sum of electronic and thermal Enthalpies -920.268660 Eh
Sum of electronic and thermal Free Energies -920.341444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5940 0.5850 -0.1329 1.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3946 -114.7620 -126.6792 -15.3478 9.1884 -0.2352

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