GENERAL INFO

Title: 000045302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1019.06249074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4488 0.6878 3.8284 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2296 -129.6217 -154.4123 -1.7472 -9.8832 1.0289

JOB |

Energies

Energy Value Units
SCF Done: -1019.06246874 Eh
Zero-point correction 0.408371 Eh
Thermal correction to Energy 0.431648 Eh
Thermal correction to Enthalpy 0.432592 Eh
Thermal correction to Gibbs Free Energy 0.351867 Eh
Sum of electronic and zero-point Energies -1018.654098 Eh
Sum of electronic and thermal Energies -1018.630821 Eh
Sum of electronic and thermal Enthalpies -1018.629876 Eh
Sum of electronic and thermal Free Energies -1018.710601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5787 0.8435 -3.7098 4.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9810 -129.4291 -153.7194 2.2603 -11.0792 -0.1002

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