GENERAL INFO

Title: 000101616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.30462742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0632 -4.0348 -1.9551 5.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0131 -142.7428 -147.1867 -3.7165 9.4130 2.1339

JOB |

Energies

Energy Value Units
SCF Done: -1058.30456269 Eh
Zero-point correction 0.438800 Eh
Thermal correction to Energy 0.462300 Eh
Thermal correction to Enthalpy 0.463244 Eh
Thermal correction to Gibbs Free Energy 0.383567 Eh
Sum of electronic and zero-point Energies -1057.865763 Eh
Sum of electronic and thermal Energies -1057.842263 Eh
Sum of electronic and thermal Enthalpies -1057.841318 Eh
Sum of electronic and thermal Free Energies -1057.920996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2232 3.7271 2.2812 5.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5123 -143.6907 -147.3919 4.8744 -8.7591 2.0587

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