GENERAL INFO

Title: 000035864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -651.959388729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7089 -2.5618 -0.1617 4.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0718 -82.8421 -98.1671 -13.5229 -0.6563 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -651.959415677 Eh
Zero-point correction 0.199923 Eh
Thermal correction to Energy 0.211637 Eh
Thermal correction to Enthalpy 0.212582 Eh
Thermal correction to Gibbs Free Energy 0.162041 Eh
Sum of electronic and zero-point Energies -651.759492 Eh
Sum of electronic and thermal Energies -651.747778 Eh
Sum of electronic and thermal Enthalpies -651.746834 Eh
Sum of electronic and thermal Free Energies -651.797375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7585 2.4939 0.0074 4.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3134 -82.1986 -98.1669 13.1103 0.0330 -0.0200

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