GENERAL INFO

Title: 000115701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 3
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: -1132.23395768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7324 -0.6900 -0.5499 1.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6914 -141.8856 -150.9833 1.7115 -6.8666 -0.4325

JOB |

Energies

Energy Value Units
SCF Done: -1132.23384556 Eh
Zero-point correction 0.423910 Eh
Thermal correction to Energy 0.445751 Eh
Thermal correction to Enthalpy 0.446695 Eh
Thermal correction to Gibbs Free Energy 0.371446 Eh
Sum of electronic and zero-point Energies -1131.809935 Eh
Sum of electronic and thermal Energies -1131.788094 Eh
Sum of electronic and thermal Enthalpies -1131.787150 Eh
Sum of electronic and thermal Free Energies -1131.862399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 -0.7361 0.4612 1.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7397 -142.1637 -150.3854 0.1001 -6.8465 1.9450

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