GENERAL INFO

Title: 000049404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1057.05241126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 1.1209 -0.1559 1.1694

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1737 -133.4288 -146.2542 -0.2669 -0.8032 -4.1055

JOB |

Energies

Energy Value Units
SCF Done: -1057.05241106 Eh
Zero-point correction 0.412278 Eh
Thermal correction to Energy 0.437050 Eh
Thermal correction to Enthalpy 0.437994 Eh
Thermal correction to Gibbs Free Energy 0.356032 Eh
Sum of electronic and zero-point Energies -1056.640134 Eh
Sum of electronic and thermal Energies -1056.615361 Eh
Sum of electronic and thermal Enthalpies -1056.614417 Eh
Sum of electronic and thermal Free Energies -1056.696379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2828 -1.1300 -0.0993 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1564 -133.3295 -146.6119 -0.2617 0.9331 3.4342

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