GENERAL INFO

Title: 000010146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7831
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: -940.544207187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1949 0.4958 0.6370 0.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5801 -116.4287 -131.6016 5.3672 -3.2811 3.5127

JOB |

Energies

Energy Value Units
SCF Done: -940.544227493 Eh
Zero-point correction 0.354422 Eh
Thermal correction to Energy 0.374236 Eh
Thermal correction to Enthalpy 0.375181 Eh
Thermal correction to Gibbs Free Energy 0.307080 Eh
Sum of electronic and zero-point Energies -940.189805 Eh
Sum of electronic and thermal Energies -940.169991 Eh
Sum of electronic and thermal Enthalpies -940.169047 Eh
Sum of electronic and thermal Free Energies -940.237148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4221 -0.3245 -0.6377 0.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4424 -121.7768 -131.4396 -3.6828 1.2307 4.7355

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