GENERAL INFO

Title: 000264275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O4
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: -1266.33093176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3805 1.0727 -2.1271 2.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7127 -165.6909 -172.2468 6.1051 2.9917 -5.3314

JOB |

Energies

Energy Value Units
SCF Done: -1266.33086986 Eh
Zero-point correction 0.422070 Eh
Thermal correction to Energy 0.449318 Eh
Thermal correction to Enthalpy 0.450262 Eh
Thermal correction to Gibbs Free Energy 0.360119 Eh
Sum of electronic and zero-point Energies -1265.908800 Eh
Sum of electronic and thermal Energies -1265.881552 Eh
Sum of electronic and thermal Enthalpies -1265.880608 Eh
Sum of electronic and thermal Free Energies -1265.970751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 -1.3921 -1.9292 2.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6137 -163.8072 -173.5690 5.3811 -3.1741 4.5174

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