GENERAL INFO

Title: 000155176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1188.77093764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3369 -1.7503 2.9764 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0971 -148.6857 -160.6977 6.4772 -6.0778 -6.1821

JOB |

Energies

Energy Value Units
SCF Done: -1188.77103411 Eh
Zero-point correction 0.461309 Eh
Thermal correction to Energy 0.485930 Eh
Thermal correction to Enthalpy 0.486874 Eh
Thermal correction to Gibbs Free Energy 0.407995 Eh
Sum of electronic and zero-point Energies -1188.309726 Eh
Sum of electronic and thermal Energies -1188.285104 Eh
Sum of electronic and thermal Enthalpies -1188.284160 Eh
Sum of electronic and thermal Free Energies -1188.363039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5316 -2.0148 2.7731 3.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4540 -149.5015 -161.6482 7.7908 -6.1156 -4.0422

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