GENERAL INFO

Title: 000192209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1210.54225524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1004 0.4056 -1.7333 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4344 -164.8531 -165.0624 -3.6800 9.3833 -2.1784

JOB |

Energies

Energy Value Units
SCF Done: -1210.54212460 Eh
Zero-point correction 0.462822 Eh
Thermal correction to Energy 0.488080 Eh
Thermal correction to Enthalpy 0.489025 Eh
Thermal correction to Gibbs Free Energy 0.402564 Eh
Sum of electronic and zero-point Energies -1210.079303 Eh
Sum of electronic and thermal Energies -1210.054044 Eh
Sum of electronic and thermal Enthalpies -1210.053100 Eh
Sum of electronic and thermal Free Energies -1210.139560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1222 0.7486 -1.6004 2.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0223 -164.1229 -165.8761 -5.1220 8.3445 -1.9202

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