GENERAL INFO

Title: 000147202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 5
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: -1321.75873649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5170 2.4255 0.7322 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0975 -165.7714 -156.9424 1.9398 -4.6316 -0.9639

JOB |

Energies

Energy Value Units
SCF Done: -1321.75866591 Eh
Zero-point correction 0.456347 Eh
Thermal correction to Energy 0.483588 Eh
Thermal correction to Enthalpy 0.484532 Eh
Thermal correction to Gibbs Free Energy 0.397910 Eh
Sum of electronic and zero-point Energies -1321.302319 Eh
Sum of electronic and thermal Energies -1321.275078 Eh
Sum of electronic and thermal Enthalpies -1321.274134 Eh
Sum of electronic and thermal Free Energies -1321.360756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2937 -2.5945 -0.5597 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7531 -166.3026 -156.9260 -0.3058 4.7552 0.1440

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