GENERAL INFO

Title: 000243940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28N2O3
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: -1378.99359056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 -0.0963 -0.9785 3.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6287 -184.9424 -190.3034 9.4622 5.6183 -12.9153

JOB |

Energies

Energy Value Units
SCF Done: -1378.99353299 Eh
Zero-point correction 0.488997 Eh
Thermal correction to Energy 0.516824 Eh
Thermal correction to Enthalpy 0.517768 Eh
Thermal correction to Gibbs Free Energy 0.425760 Eh
Sum of electronic and zero-point Energies -1378.504536 Eh
Sum of electronic and thermal Energies -1378.476709 Eh
Sum of electronic and thermal Enthalpies -1378.475765 Eh
Sum of electronic and thermal Free Energies -1378.567773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4880 0.5112 -0.7189 3.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4425 -196.4310 -178.6829 10.9447 -1.1299 9.1652

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