GENERAL INFO

Title: 000032720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 2
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: -1249.75535562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7158 -2.6959 2.2158 4.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2025 -170.2200 -174.9435 -2.5149 -10.3007 6.5603

JOB |

Energies

Energy Value Units
SCF Done: -1249.75535278 Eh
Zero-point correction 0.486445 Eh
Thermal correction to Energy 0.515582 Eh
Thermal correction to Enthalpy 0.516526 Eh
Thermal correction to Gibbs Free Energy 0.420348 Eh
Sum of electronic and zero-point Energies -1249.268908 Eh
Sum of electronic and thermal Energies -1249.239770 Eh
Sum of electronic and thermal Enthalpies -1249.238826 Eh
Sum of electronic and thermal Free Energies -1249.335005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9644 1.3979 2.9678 4.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0387 -167.4071 -177.7809 -4.4171 10.1680 -2.4280

Report data Creative Commons License
This HTML file Creative Commons License