GENERAL INFO

Title: 000188861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 O 1
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: -1038.50284719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3329 -1.5060 -0.2176 1.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1148 -124.8638 -160.0386 12.6858 1.3660 1.8386

JOB |

Energies

Energy Value Units
SCF Done: -1038.50283514 Eh
Zero-point correction 0.370087 Eh
Thermal correction to Energy 0.390945 Eh
Thermal correction to Enthalpy 0.391890 Eh
Thermal correction to Gibbs Free Energy 0.320699 Eh
Sum of electronic and zero-point Energies -1038.132748 Eh
Sum of electronic and thermal Energies -1038.111890 Eh
Sum of electronic and thermal Enthalpies -1038.110946 Eh
Sum of electronic and thermal Free Energies -1038.182136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 -1.4952 -0.2007 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2428 -125.9321 -160.0563 12.8479 1.4327 1.4335

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