GENERAL INFO

Title: 000101744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82514
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: -920.662644976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4027 2.5491 1.2001 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0223 -122.4673 -131.9687 -5.8561 -4.9355 -3.0964

JOB |

Energies

Energy Value Units
SCF Done: -920.662581675 Eh
Zero-point correction 0.368273 Eh
Thermal correction to Energy 0.386169 Eh
Thermal correction to Enthalpy 0.387114 Eh
Thermal correction to Gibbs Free Energy 0.322506 Eh
Sum of electronic and zero-point Energies -920.294309 Eh
Sum of electronic and thermal Energies -920.276412 Eh
Sum of electronic and thermal Enthalpies -920.275468 Eh
Sum of electronic and thermal Free Energies -920.340076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5486 2.3072 1.4775 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2388 -121.4275 -132.3271 -5.0060 -5.9145 -1.4263

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