GENERAL INFO

Title: 000278172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO4
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: -1248.97997862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4372 -1.6985 0.5883 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9455 -143.7053 -170.6266 7.5129 -8.6552 1.5046

JOB |

Energies

Energy Value Units
SCF Done: -1248.97991891 Eh
Zero-point correction 0.493445 Eh
Thermal correction to Energy 0.522123 Eh
Thermal correction to Enthalpy 0.523068 Eh
Thermal correction to Gibbs Free Energy 0.433482 Eh
Sum of electronic and zero-point Energies -1248.486474 Eh
Sum of electronic and thermal Energies -1248.457796 Eh
Sum of electronic and thermal Enthalpies -1248.456851 Eh
Sum of electronic and thermal Free Energies -1248.546437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4259 -1.7107 -0.5982 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2881 -143.7610 -169.8302 -7.3289 -8.8651 0.5367

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