GENERAL INFO

Title: 000211259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5
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: -1010.12418441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 -3.1518 0.2814 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6664 -113.4076 -123.4310 -4.3329 0.4045 6.4030

JOB |

Energies

Energy Value Units
SCF Done: -1010.12418633 Eh
Zero-point correction 0.269175 Eh
Thermal correction to Energy 0.290293 Eh
Thermal correction to Enthalpy 0.291237 Eh
Thermal correction to Gibbs Free Energy 0.217193 Eh
Sum of electronic and zero-point Energies -1009.855011 Eh
Sum of electronic and thermal Energies -1009.833894 Eh
Sum of electronic and thermal Enthalpies -1009.832949 Eh
Sum of electronic and thermal Free Energies -1009.906993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1986 3.2503 0.2998 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4706 -112.9003 -123.2207 -5.4582 -1.6880 -6.0480

Report data Creative Commons License
This HTML file Creative Commons License