GENERAL INFO

Title: 000005305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1228.97618511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7986 -2.8000 -0.5501 3.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1618 -164.7806 -180.2635 24.9015 3.7398 -6.0137

JOB |

Energies

Energy Value Units
SCF Done: -1228.97616682 Eh
Zero-point correction 0.489503 Eh
Thermal correction to Energy 0.518218 Eh
Thermal correction to Enthalpy 0.519162 Eh
Thermal correction to Gibbs Free Energy 0.426159 Eh
Sum of electronic and zero-point Energies -1228.486664 Eh
Sum of electronic and thermal Energies -1228.457949 Eh
Sum of electronic and thermal Enthalpies -1228.457005 Eh
Sum of electronic and thermal Free Energies -1228.550008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2041 -2.2763 0.7233 3.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9066 -179.4489 -172.4735 18.0649 -8.8514 -8.2569

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