GENERAL INFO

Title: 000036691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1187.53863837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0716 -0.1525 1.9594 3.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9694 -159.9786 -157.1110 -1.9259 -7.4114 -1.8890

JOB |

Energies

Energy Value Units
SCF Done: -1187.53864159 Eh
Zero-point correction 0.437693 Eh
Thermal correction to Energy 0.462051 Eh
Thermal correction to Enthalpy 0.462995 Eh
Thermal correction to Gibbs Free Energy 0.381820 Eh
Sum of electronic and zero-point Energies -1187.100949 Eh
Sum of electronic and thermal Energies -1187.076591 Eh
Sum of electronic and thermal Enthalpies -1187.075647 Eh
Sum of electronic and thermal Free Energies -1187.156822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0829 0.2095 1.9360 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8364 -160.1550 -157.1130 -1.5177 6.8923 2.1168

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