GENERAL INFO

Title: 000152965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 2
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: -593.326523243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8758 -2.7840 -0.0108 3.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3162 -77.2545 -80.3904 15.8707 0.0295 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -593.326539358 Eh
Zero-point correction 0.210193 Eh
Thermal correction to Energy 0.223184 Eh
Thermal correction to Enthalpy 0.224128 Eh
Thermal correction to Gibbs Free Energy 0.171213 Eh
Sum of electronic and zero-point Energies -593.116347 Eh
Sum of electronic and thermal Energies -593.103355 Eh
Sum of electronic and thermal Enthalpies -593.102411 Eh
Sum of electronic and thermal Free Energies -593.155327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7686 2.8534 0.0104 3.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0640 -78.6685 -80.3908 -15.3517 -0.0326 -0.0064

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