GENERAL INFO

Title: 000043139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -901.519126554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2392 -2.9619 0.7399 4.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4756 -124.7630 -119.9262 -6.2930 3.5410 0.4963

JOB |

Energies

Energy Value Units
SCF Done: -901.519110270 Eh
Zero-point correction 0.341752 Eh
Thermal correction to Energy 0.360802 Eh
Thermal correction to Enthalpy 0.361746 Eh
Thermal correction to Gibbs Free Energy 0.291025 Eh
Sum of electronic and zero-point Energies -901.177358 Eh
Sum of electronic and thermal Energies -901.158308 Eh
Sum of electronic and thermal Enthalpies -901.157364 Eh
Sum of electronic and thermal Free Energies -901.228086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2351 2.9236 0.8937 4.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6463 -124.7182 -120.0535 -5.7616 -3.6141 -0.8127

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