GENERAL INFO

Title: 000210684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H29NO2
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: -1249.77454229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6056 -2.1585 0.6200 2.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9487 -165.1536 -170.8977 0.4512 0.9944 -1.8471

JOB |

Energies

Energy Value Units
SCF Done: -1249.77467450 Eh
Zero-point correction 0.492943 Eh
Thermal correction to Energy 0.518317 Eh
Thermal correction to Enthalpy 0.519261 Eh
Thermal correction to Gibbs Free Energy 0.437369 Eh
Sum of electronic and zero-point Energies -1249.281731 Eh
Sum of electronic and thermal Energies -1249.256358 Eh
Sum of electronic and thermal Enthalpies -1249.255414 Eh
Sum of electronic and thermal Free Energies -1249.337306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8249 2.1079 0.5382 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5047 -164.8833 -171.2562 0.9405 -0.5467 1.6546

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