GENERAL INFO

Title: 000021570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.14822213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1314 -1.3013 -0.8230 1.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7759 -149.6323 -139.0318 4.7276 -0.5977 2.7606

JOB |

Energies

Energy Value Units
SCF Done: -1094.14825103 Eh
Zero-point correction 0.409191 Eh
Thermal correction to Energy 0.434958 Eh
Thermal correction to Enthalpy 0.435902 Eh
Thermal correction to Gibbs Free Energy 0.349307 Eh
Sum of electronic and zero-point Energies -1093.739060 Eh
Sum of electronic and thermal Energies -1093.713293 Eh
Sum of electronic and thermal Enthalpies -1093.712349 Eh
Sum of electronic and thermal Free Energies -1093.798944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2566 1.2024 0.7896 1.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5804 -149.9180 -138.9839 -2.7531 0.6872 2.9884

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