GENERAL INFO

Title: 000048217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2
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: -980.966468826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 -1.7211 -0.6186 1.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8777 -127.9588 -138.2386 1.7428 4.3524 -7.7742

JOB |

Energies

Energy Value Units
SCF Done: -980.966389359 Eh
Zero-point correction 0.405426 Eh
Thermal correction to Energy 0.426943 Eh
Thermal correction to Enthalpy 0.427887 Eh
Thermal correction to Gibbs Free Energy 0.352198 Eh
Sum of electronic and zero-point Energies -980.560964 Eh
Sum of electronic and thermal Energies -980.539446 Eh
Sum of electronic and thermal Enthalpies -980.538502 Eh
Sum of electronic and thermal Free Energies -980.614191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 1.7417 -0.6099 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0233 -127.8298 -137.9681 0.9881 -4.6546 7.5379

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