GENERAL INFO

Title: 000240346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2
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: -940.536611159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8690 2.1481 2.6009 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7576 -137.0111 -127.1681 13.0827 -0.0620 5.8467

JOB |

Energies

Energy Value Units
SCF Done: -940.536535096 Eh
Zero-point correction 0.354798 Eh
Thermal correction to Energy 0.374342 Eh
Thermal correction to Enthalpy 0.375286 Eh
Thermal correction to Gibbs Free Energy 0.303309 Eh
Sum of electronic and zero-point Energies -940.181737 Eh
Sum of electronic and thermal Energies -940.162193 Eh
Sum of electronic and thermal Enthalpies -940.161249 Eh
Sum of electronic and thermal Free Energies -940.233226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3536 -2.8076 -2.0312 3.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5039 -137.3176 -130.3783 -8.9390 1.7539 8.1468

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