GENERAL INFO

Title: 000150416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.579996570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2331 2.4556 0.3905 2.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6847 -123.5111 -132.1226 3.9453 5.3167 -4.3903

JOB |

Energies

Energy Value Units
SCF Done: -940.580000754 Eh
Zero-point correction 0.354949 Eh
Thermal correction to Energy 0.374828 Eh
Thermal correction to Enthalpy 0.375772 Eh
Thermal correction to Gibbs Free Energy 0.305468 Eh
Sum of electronic and zero-point Energies -940.225052 Eh
Sum of electronic and thermal Energies -940.205173 Eh
Sum of electronic and thermal Enthalpies -940.204228 Eh
Sum of electronic and thermal Free Energies -940.274533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3076 2.4518 -0.3620 2.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5605 -123.2317 -132.2078 -3.0664 5.2243 4.4188

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