GENERAL INFO

Title: 000018254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1094.18038735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 1.4542 0.6127 2.3405

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6419 -136.9282 -150.2594 -1.8931 0.3026 2.4598

JOB |

Energies

Energy Value Units
SCF Done: -1094.18033459 Eh
Zero-point correction 0.412381 Eh
Thermal correction to Energy 0.435594 Eh
Thermal correction to Enthalpy 0.436538 Eh
Thermal correction to Gibbs Free Energy 0.358273 Eh
Sum of electronic and zero-point Energies -1093.767954 Eh
Sum of electronic and thermal Energies -1093.744741 Eh
Sum of electronic and thermal Enthalpies -1093.743797 Eh
Sum of electronic and thermal Free Energies -1093.822061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7909 -1.4781 0.2940 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3523 -136.7238 -150.2633 -1.5503 -2.7416 -1.0175

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