GENERAL INFO

Title: 000264871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO3
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: -1133.40623535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8048 0.1432 -0.6958 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8648 -147.8740 -164.7539 -1.1507 17.2271 0.1758

JOB |

Energies

Energy Value Units
SCF Done: -1133.40617666 Eh
Zero-point correction 0.436426 Eh
Thermal correction to Energy 0.463079 Eh
Thermal correction to Enthalpy 0.464023 Eh
Thermal correction to Gibbs Free Energy 0.377356 Eh
Sum of electronic and zero-point Energies -1132.969751 Eh
Sum of electronic and thermal Energies -1132.943098 Eh
Sum of electronic and thermal Enthalpies -1132.942154 Eh
Sum of electronic and thermal Free Energies -1133.028820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7829 -0.7006 0.4671 4.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9674 -148.4556 -164.7668 2.5685 -17.0624 3.1817

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