GENERAL INFO

Title: 000273038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O4
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: -1263.89968678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0146 0.8872 -0.0743 1.3498

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4322 -158.2700 -168.9534 3.4354 3.5723 -6.8321

JOB |

Energies

Energy Value Units
SCF Done: -1263.89960257 Eh
Zero-point correction 0.377975 Eh
Thermal correction to Energy 0.402771 Eh
Thermal correction to Enthalpy 0.403715 Eh
Thermal correction to Gibbs Free Energy 0.319634 Eh
Sum of electronic and zero-point Energies -1263.521628 Eh
Sum of electronic and thermal Energies -1263.496832 Eh
Sum of electronic and thermal Enthalpies -1263.495888 Eh
Sum of electronic and thermal Free Energies -1263.579968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1042 -0.7131 0.3055 1.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8221 -155.1235 -172.6912 -0.7715 -1.3231 -1.2718

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