GENERAL INFO

Title: 000065199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 25 N 2 O 3
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: -1300.98124179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6351 4.0343 -1.3268 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2650 -107.3728 -150.5828 -10.0322 11.6303 -11.1766

JOB |

Energies

Energy Value Units
SCF Done: -1300.98111667 Eh
Zero-point correction 0.442865 Eh
Thermal correction to Energy 0.471292 Eh
Thermal correction to Enthalpy 0.472236 Eh
Thermal correction to Gibbs Free Energy 0.382512 Eh
Sum of electronic and zero-point Energies -1300.538252 Eh
Sum of electronic and thermal Energies -1300.509825 Eh
Sum of electronic and thermal Enthalpies -1300.508881 Eh
Sum of electronic and thermal Free Energies -1300.598605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3095 3.3700 0.1003 4.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2998 -103.4976 -152.2655 17.4234 2.0659 -8.9457

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