GENERAL INFO

Title: 000247848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO3
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: -1132.26483803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8180 4.3454 1.1028 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4453 -158.1955 -153.8960 13.1948 0.4880 -6.3568

JOB |

Energies

Energy Value Units
SCF Done: -1132.26484083 Eh
Zero-point correction 0.417649 Eh
Thermal correction to Energy 0.442988 Eh
Thermal correction to Enthalpy 0.443933 Eh
Thermal correction to Gibbs Free Energy 0.359793 Eh
Sum of electronic and zero-point Energies -1131.847192 Eh
Sum of electronic and thermal Energies -1131.821852 Eh
Sum of electronic and thermal Enthalpies -1131.820908 Eh
Sum of electronic and thermal Free Energies -1131.905048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7591 4.3770 -1.1266 5.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6517 -158.6053 -153.7547 -13.9428 0.9198 5.7419

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