GENERAL INFO

Title: 000299570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.990032524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 0.3692 0.5954 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7460 -127.6226 -127.8932 1.7624 10.2750 -2.3132

JOB |

Energies

Energy Value Units
SCF Done: -980.989956816 Eh
Zero-point correction 0.404867 Eh
Thermal correction to Energy 0.426362 Eh
Thermal correction to Enthalpy 0.427306 Eh
Thermal correction to Gibbs Free Energy 0.351252 Eh
Sum of electronic and zero-point Energies -980.585090 Eh
Sum of electronic and thermal Energies -980.563595 Eh
Sum of electronic and thermal Enthalpies -980.562651 Eh
Sum of electronic and thermal Free Energies -980.638705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1549 0.2769 -0.6441 0.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9435 -126.9497 -128.3125 -0.8023 10.0267 2.2731

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