GENERAL INFO

Title: 000101556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2
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: -729.480713134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2156 -3.7579 -0.0150 4.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0028 -99.1874 -102.4188 -4.7373 2.5457 2.0171

JOB |

Energies

Energy Value Units
SCF Done: -729.480729819 Eh
Zero-point correction 0.247598 Eh
Thermal correction to Energy 0.262244 Eh
Thermal correction to Enthalpy 0.263188 Eh
Thermal correction to Gibbs Free Energy 0.203791 Eh
Sum of electronic and zero-point Energies -729.233132 Eh
Sum of electronic and thermal Energies -729.218486 Eh
Sum of electronic and thermal Enthalpies -729.217541 Eh
Sum of electronic and thermal Free Energies -729.276939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1237 -3.8049 0.2037 4.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0606 -98.4076 -102.7585 -4.9927 2.6603 1.8021

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