GENERAL INFO

Title: 000046184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 4
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: -1208.58479596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0607 1.5108 -3.0193 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0246 -146.0028 -157.2474 10.0237 18.6457 13.9664

JOB |

Energies

Energy Value Units
SCF Done: -1208.58487280 Eh
Zero-point correction 0.444219 Eh
Thermal correction to Energy 0.470773 Eh
Thermal correction to Enthalpy 0.471717 Eh
Thermal correction to Gibbs Free Energy 0.383915 Eh
Sum of electronic and zero-point Energies -1208.140654 Eh
Sum of electronic and thermal Energies -1208.114100 Eh
Sum of electronic and thermal Enthalpies -1208.113156 Eh
Sum of electronic and thermal Free Energies -1208.200958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9825 1.0519 3.2570 3.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4648 -145.2365 -161.5940 -15.0266 19.4298 -10.7129

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