GENERAL INFO

Title: 000199349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 1
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: -1174.61556051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7854 1.8393 0.4555 2.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5961 -169.6740 -160.4508 2.2192 1.0681 2.6209

JOB |

Energies

Energy Value Units
SCF Done: -1174.61554086 Eh
Zero-point correction 0.484682 Eh
Thermal correction to Energy 0.510819 Eh
Thermal correction to Enthalpy 0.511763 Eh
Thermal correction to Gibbs Free Energy 0.426201 Eh
Sum of electronic and zero-point Energies -1174.130859 Eh
Sum of electronic and thermal Energies -1174.104722 Eh
Sum of electronic and thermal Enthalpies -1174.103778 Eh
Sum of electronic and thermal Free Energies -1174.189340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 1.8802 -0.1300 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6527 -167.1853 -162.8890 2.4371 0.3067 4.8758

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