GENERAL INFO

Title: 000128246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66208
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: -1174.61744308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.6661 -1.7344 1.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3956 -161.4065 -165.8086 4.3513 8.1182 5.0409

JOB |

Energies

Energy Value Units
SCF Done: -1174.61734420 Eh
Zero-point correction 0.484794 Eh
Thermal correction to Energy 0.510535 Eh
Thermal correction to Enthalpy 0.511479 Eh
Thermal correction to Gibbs Free Energy 0.427297 Eh
Sum of electronic and zero-point Energies -1174.132550 Eh
Sum of electronic and thermal Energies -1174.106810 Eh
Sum of electronic and thermal Enthalpies -1174.105865 Eh
Sum of electronic and thermal Free Energies -1174.190047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -1.1049 1.4725 1.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1671 -162.1049 -168.3801 -7.1087 6.8776 -1.4976

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