GENERAL INFO

Title: 000146560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 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: -1052.14183580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8150 0.1622 1.0634 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6935 -125.7602 -153.9385 -9.4291 -0.3599 0.3888

JOB |

Energies

Energy Value Units
SCF Done: -1052.14181111 Eh
Zero-point correction 0.394070 Eh
Thermal correction to Energy 0.417569 Eh
Thermal correction to Enthalpy 0.418513 Eh
Thermal correction to Gibbs Free Energy 0.341508 Eh
Sum of electronic and zero-point Energies -1051.747741 Eh
Sum of electronic and thermal Energies -1051.724242 Eh
Sum of electronic and thermal Enthalpies -1051.723298 Eh
Sum of electronic and thermal Free Energies -1051.800303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8386 -0.0353 -0.9896 3.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5380 -126.6663 -153.8469 10.0537 -0.2876 -0.9091

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