GENERAL INFO

Title: 000021576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3
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: -706.506461975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0738 3.2938 0.1660 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9518 -95.0932 -89.3774 -6.4963 -3.3819 -1.0605

JOB |

Energies

Energy Value Units
SCF Done: -706.506457056 Eh
Zero-point correction 0.220548 Eh
Thermal correction to Energy 0.235551 Eh
Thermal correction to Enthalpy 0.236495 Eh
Thermal correction to Gibbs Free Energy 0.176907 Eh
Sum of electronic and zero-point Energies -706.285909 Eh
Sum of electronic and thermal Energies -706.270906 Eh
Sum of electronic and thermal Enthalpies -706.269962 Eh
Sum of electronic and thermal Free Energies -706.329550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1788 -3.2078 -0.3766 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2726 -95.3944 -89.4486 -8.2125 -0.6201 -0.3529

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