GENERAL INFO

Title: 000058690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 1 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: -1172.85592132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5447 5.8797 0.4389 14.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8906 -121.5852 -138.7880 19.2462 0.2651 0.4000

JOB |

Energies

Energy Value Units
SCF Done: -1172.85582456 Eh
Zero-point correction 0.468868 Eh
Thermal correction to Energy 0.494180 Eh
Thermal correction to Enthalpy 0.495124 Eh
Thermal correction to Gibbs Free Energy 0.411603 Eh
Sum of electronic and zero-point Energies -1172.386957 Eh
Sum of electronic and thermal Energies -1172.361644 Eh
Sum of electronic and thermal Enthalpies -1172.360700 Eh
Sum of electronic and thermal Free Energies -1172.444222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8599 -4.2946 3.0031 13.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3749 -125.6783 -136.4997 13.7561 -9.2763 -4.8131

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