GENERAL INFO

Title: 000048294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1150.86483809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2480 -3.7604 3.8627 5.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5970 -114.0077 -149.0828 9.2652 1.6037 2.1278

JOB |

Energies

Energy Value Units
SCF Done: -1150.86483235 Eh
Zero-point correction 0.451287 Eh
Thermal correction to Energy 0.477061 Eh
Thermal correction to Enthalpy 0.478005 Eh
Thermal correction to Gibbs Free Energy 0.394592 Eh
Sum of electronic and zero-point Energies -1150.413546 Eh
Sum of electronic and thermal Energies -1150.387771 Eh
Sum of electronic and thermal Enthalpies -1150.386827 Eh
Sum of electronic and thermal Free Energies -1150.470241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 -3.5633 3.8400 5.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9376 -114.3057 -149.3117 9.5802 1.8424 1.7680

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