GENERAL INFO

Title: 000288848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H27NO
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: -1173.47793694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3146 -3.1138 0.1183 3.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9774 -168.5260 -171.9366 1.8242 3.3670 -2.2826

JOB |

Energies

Energy Value Units
SCF Done: -1173.47772588 Eh
Zero-point correction 0.465361 Eh
Thermal correction to Energy 0.489109 Eh
Thermal correction to Enthalpy 0.490053 Eh
Thermal correction to Gibbs Free Energy 0.410279 Eh
Sum of electronic and zero-point Energies -1173.012365 Eh
Sum of electronic and thermal Energies -1172.988617 Eh
Sum of electronic and thermal Enthalpies -1172.987673 Eh
Sum of electronic and thermal Free Energies -1173.067447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3695 3.0848 0.3922 3.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6845 -168.7511 -171.6489 1.7338 -2.3480 2.8666

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