GENERAL INFO

Title: 000137720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -307.245983170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 2.6450 -0.1151 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8624 -36.9367 -38.1283 5.2559 -4.7918 2.1553

JOB |

Energies

Energy Value Units
SCF Done: -307.245990968 Eh
Zero-point correction 0.114392 Eh
Thermal correction to Energy 0.121909 Eh
Thermal correction to Enthalpy 0.122853 Eh
Thermal correction to Gibbs Free Energy 0.082142 Eh
Sum of electronic and zero-point Energies -307.131599 Eh
Sum of electronic and thermal Energies -307.124082 Eh
Sum of electronic and thermal Enthalpies -307.123138 Eh
Sum of electronic and thermal Free Energies -307.163849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7348 2.5678 0.6709 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6075 -38.3544 -36.5315 6.7947 -3.4059 1.3057

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