GENERAL INFO

Title: 000029608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1149.50444825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3823 -0.9410 1.1581 2.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0579 -150.7312 -152.5493 -9.6012 7.8922 -6.6774

JOB |

Energies

Energy Value Units
SCF Done: -1149.50439042 Eh
Zero-point correction 0.432333 Eh
Thermal correction to Energy 0.456002 Eh
Thermal correction to Enthalpy 0.456946 Eh
Thermal correction to Gibbs Free Energy 0.375405 Eh
Sum of electronic and zero-point Energies -1149.072058 Eh
Sum of electronic and thermal Energies -1149.048389 Eh
Sum of electronic and thermal Enthalpies -1149.047445 Eh
Sum of electronic and thermal Free Energies -1149.128986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 1.3709 0.5862 2.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8727 -145.5501 -157.6759 -11.8262 -2.2126 3.0213

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