GENERAL INFO

Title: 000275176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.64082238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6651 0.1579 -1.4832 4.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1502 -146.0828 -154.3736 5.2548 3.0897 -3.8475

JOB |

Energies

Energy Value Units
SCF Done: -1134.64071405 Eh
Zero-point correction 0.460237 Eh
Thermal correction to Energy 0.487389 Eh
Thermal correction to Enthalpy 0.488334 Eh
Thermal correction to Gibbs Free Energy 0.400076 Eh
Sum of electronic and zero-point Energies -1134.180477 Eh
Sum of electronic and thermal Energies -1134.153325 Eh
Sum of electronic and thermal Enthalpies -1134.152380 Eh
Sum of electronic and thermal Free Energies -1134.240638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8222 -2.0091 2.3116 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6934 -149.0499 -157.6057 -1.4161 3.4747 1.0070

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