GENERAL INFO

Title: 000271943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O
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: -1151.41309395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 3.3486 -3.8337 5.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4285 -173.1512 -158.1576 6.4298 -3.9192 2.4515

JOB |

Energies

Energy Value Units
SCF Done: -1151.41301744 Eh
Zero-point correction 0.443045 Eh
Thermal correction to Energy 0.469494 Eh
Thermal correction to Enthalpy 0.470438 Eh
Thermal correction to Gibbs Free Energy 0.380427 Eh
Sum of electronic and zero-point Energies -1150.969972 Eh
Sum of electronic and thermal Energies -1150.943524 Eh
Sum of electronic and thermal Enthalpies -1150.942580 Eh
Sum of electronic and thermal Free Energies -1151.032590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6981 -4.8727 1.5114 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3581 -170.1923 -160.3240 -8.7577 0.5768 -5.5313

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