GENERAL INFO

Title: 000063062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1211.69667330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9342 -0.7137 -0.2843 1.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8019 -175.9705 -167.0031 -0.8711 12.4606 -1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1211.69665501 Eh
Zero-point correction 0.479906 Eh
Thermal correction to Energy 0.508445 Eh
Thermal correction to Enthalpy 0.509389 Eh
Thermal correction to Gibbs Free Energy 0.418124 Eh
Sum of electronic and zero-point Energies -1211.216749 Eh
Sum of electronic and thermal Energies -1211.188210 Eh
Sum of electronic and thermal Enthalpies -1211.187266 Eh
Sum of electronic and thermal Free Energies -1211.278531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9069 -0.7294 -0.3280 1.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7537 -175.8081 -167.6839 -2.2552 11.5867 -1.8795

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