GENERAL INFO

Title: 000247176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3
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: -553.053456250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5454 -1.7201 -0.9283 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9551 -66.0273 -66.7906 -7.3681 9.4625 1.6647

JOB |

Energies

Energy Value Units
SCF Done: -553.053430534 Eh
Zero-point correction 0.177665 Eh
Thermal correction to Energy 0.188609 Eh
Thermal correction to Enthalpy 0.189553 Eh
Thermal correction to Gibbs Free Energy 0.140037 Eh
Sum of electronic and zero-point Energies -552.875765 Eh
Sum of electronic and thermal Energies -552.864821 Eh
Sum of electronic and thermal Enthalpies -552.863877 Eh
Sum of electronic and thermal Free Energies -552.913394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3061 1.9880 0.2680 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1805 -64.7148 -69.0865 1.2002 -11.0888 -1.5512

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