GENERAL INFO

Title: 000223791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.532562390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3366 -4.1394 -0.4836 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4854 -84.8247 -89.2057 -3.3038 -3.3360 -1.0572

JOB |

Energies

Energy Value Units
SCF Done: -706.532538759 Eh
Zero-point correction 0.222096 Eh
Thermal correction to Energy 0.236749 Eh
Thermal correction to Enthalpy 0.237693 Eh
Thermal correction to Gibbs Free Energy 0.178459 Eh
Sum of electronic and zero-point Energies -706.310443 Eh
Sum of electronic and thermal Energies -706.295790 Eh
Sum of electronic and thermal Enthalpies -706.294846 Eh
Sum of electronic and thermal Free Energies -706.354080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3038 3.9798 1.2721 4.3768

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9458 -84.9933 -89.6430 2.0036 3.7147 -0.4733

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