GENERAL INFO

Title: 000039641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26198
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: -1094.21426911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6722 1.1942 0.7171 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9823 -132.4633 -148.4644 -2.3893 10.4202 -1.7315

JOB |

Energies

Energy Value Units
SCF Done: -1094.21421843 Eh
Zero-point correction 0.417503 Eh
Thermal correction to Energy 0.439899 Eh
Thermal correction to Enthalpy 0.440843 Eh
Thermal correction to Gibbs Free Energy 0.363705 Eh
Sum of electronic and zero-point Energies -1093.796716 Eh
Sum of electronic and thermal Energies -1093.774319 Eh
Sum of electronic and thermal Enthalpies -1093.773375 Eh
Sum of electronic and thermal Free Energies -1093.850513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6630 1.2274 0.6680 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1314 -132.6739 -148.3755 -2.3079 10.3970 -2.3019

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