GENERAL INFO

Title: 000262977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO7
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: -1510.19281098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0606 -8.5448 2.4333 9.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2892 -223.2366 -187.2081 -37.3178 4.8193 12.3297

JOB |

Energies

Energy Value Units
SCF Done: -1510.19287356 Eh
Zero-point correction 0.465600 Eh
Thermal correction to Energy 0.497907 Eh
Thermal correction to Enthalpy 0.498852 Eh
Thermal correction to Gibbs Free Energy 0.399229 Eh
Sum of electronic and zero-point Energies -1509.727274 Eh
Sum of electronic and thermal Energies -1509.694966 Eh
Sum of electronic and thermal Enthalpies -1509.694022 Eh
Sum of electronic and thermal Free Energies -1509.793644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3576 8.8382 2.1510 9.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1988 -229.9923 -186.2963 -33.9592 -3.3718 -10.7787

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