GENERAL INFO

Title: 000045068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 4
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: -782.835335322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8663 2.6242 1.5010 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8082 -87.0710 -95.4246 -1.1690 3.1148 1.9374

JOB |

Energies

Energy Value Units
SCF Done: -782.835288765 Eh
Zero-point correction 0.247743 Eh
Thermal correction to Energy 0.264308 Eh
Thermal correction to Enthalpy 0.265252 Eh
Thermal correction to Gibbs Free Energy 0.202266 Eh
Sum of electronic and zero-point Energies -782.587545 Eh
Sum of electronic and thermal Energies -782.570980 Eh
Sum of electronic and thermal Enthalpies -782.570036 Eh
Sum of electronic and thermal Free Energies -782.633023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2960 -3.1277 -1.5185 4.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8845 -88.4211 -95.4773 7.0691 -2.4328 2.6318

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