GENERAL INFO

Title: 000216500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H32N2O
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: -1155.02477408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7035 -4.1659 -0.3082 4.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7618 -180.7009 -153.5464 -1.1534 2.1110 2.9352

JOB |

Energies

Energy Value Units
SCF Done: -1155.02478400 Eh
Zero-point correction 0.515291 Eh
Thermal correction to Energy 0.540661 Eh
Thermal correction to Enthalpy 0.541605 Eh
Thermal correction to Gibbs Free Energy 0.456506 Eh
Sum of electronic and zero-point Energies -1154.509493 Eh
Sum of electronic and thermal Energies -1154.484123 Eh
Sum of electronic and thermal Enthalpies -1154.483179 Eh
Sum of electronic and thermal Free Energies -1154.568278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2452 0.5293 -3.8765 4.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7565 -154.7344 -179.4463 -2.7697 -4.5157 1.4065

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