GENERAL INFO

Title: 000261889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO5
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: -1011.42842957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6146 2.1346 -0.3982 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0256 -127.1139 -121.3130 -13.1882 -1.1706 0.9556

JOB |

Energies

Energy Value Units
SCF Done: -1011.42844777 Eh
Zero-point correction 0.294404 Eh
Thermal correction to Energy 0.316399 Eh
Thermal correction to Enthalpy 0.317343 Eh
Thermal correction to Gibbs Free Energy 0.241561 Eh
Sum of electronic and zero-point Energies -1011.134044 Eh
Sum of electronic and thermal Energies -1011.112049 Eh
Sum of electronic and thermal Enthalpies -1011.111105 Eh
Sum of electronic and thermal Free Energies -1011.186887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 -2.0733 0.4142 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5766 -127.4527 -121.1403 12.7390 0.4958 0.3118

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