GENERAL INFO

Title: 000060977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45213
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: -1019.07360667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1598 -0.4714 1.7077 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8911 -135.7620 -141.0009 2.8526 7.9640 5.4042

JOB |

Energies

Energy Value Units
SCF Done: -1019.07359213 Eh
Zero-point correction 0.410272 Eh
Thermal correction to Energy 0.432835 Eh
Thermal correction to Enthalpy 0.433779 Eh
Thermal correction to Gibbs Free Energy 0.355205 Eh
Sum of electronic and zero-point Energies -1018.663321 Eh
Sum of electronic and thermal Energies -1018.640757 Eh
Sum of electronic and thermal Enthalpies -1018.639813 Eh
Sum of electronic and thermal Free Energies -1018.718387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 0.5387 1.6852 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9895 -136.1959 -140.3500 2.5411 -8.0469 -5.4183

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