GENERAL INFO

Title: 000146315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 2 O 6
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1525.49496599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-26.6923 4.4169 -2.2713 27.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.9238 -203.1149 -201.4683 33.1899 -35.9126 6.8526

JOB |

Energies

Energy Value Units
SCF Done: -1525.49491795 Eh
Zero-point correction 0.427778 Eh
Thermal correction to Energy 0.458171 Eh
Thermal correction to Enthalpy 0.459115 Eh
Thermal correction to Gibbs Free Energy 0.357682 Eh
Sum of electronic and zero-point Energies -1525.067140 Eh
Sum of electronic and thermal Energies -1525.036747 Eh
Sum of electronic and thermal Enthalpies -1525.035802 Eh
Sum of electronic and thermal Free Energies -1525.137235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
27.0428 5.3407 0.2662 27.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.0242 -208.9001 -197.3237 -48.1103 -20.6513 -4.8616

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