GENERAL INFO

Title: 000091627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 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: -1283.65042405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1551 -3.6347 2.0709 5.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8837 -128.9620 -116.0393 -11.2299 4.9598 6.1041

JOB |

Energies

Energy Value Units
SCF Done: -1283.65040955 Eh
Zero-point correction 0.294921 Eh
Thermal correction to Energy 0.315481 Eh
Thermal correction to Enthalpy 0.316426 Eh
Thermal correction to Gibbs Free Energy 0.241992 Eh
Sum of electronic and zero-point Energies -1283.355488 Eh
Sum of electronic and thermal Energies -1283.334928 Eh
Sum of electronic and thermal Enthalpies -1283.333984 Eh
Sum of electronic and thermal Free Energies -1283.408418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3228 -2.3442 0.9706 5.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4636 -120.6032 -113.7624 -12.7761 2.1437 0.8730

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